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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_global loop_ _publ_author_name 'Fjaer, E.' _publ_section_title 'Modulated Crystal Structure of [N(CH~3~)~4~)~2~][CoCl~4~]' _journal_name_full 'Acta Cryst. B' _journal_volume 41 _journal_year 1985 _journal_page_first 330 _journal_page_last 336 _journal_paper_doi https://doi.org/10.1107/S0108768185002221 data_TMATC-Co_REFRNCE _chemical_formula_structural '(N (C H3)4)2 Cl4 Co' _chemical_formula_sum 'C8 Cl4 Co N2' _cell_length_a 8.974(14) _cell_length_b 15.485(13) _cell_length_c 12.253(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1703(3) _cell_formula_units_Z 4 _cell_measurement_temperature 281(2) _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'P m c n' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,y,z 3 x,1/2-y,1/2+z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2+x,-y,-z 7 -x,1/2+y,1/2-z 8 1/2+x,1/2+y,1/2-z _exptl_crystal_type_of_structure cryst loop_ _atom_type_symbol Co Cl N C _reflns_number_gt ? _refine_ls_R_factor_gt 0.113 _refine_ls_R_factor_all ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Co Co 4 1 0.2500 0.4065(1) 0.2454(1) 0.0503(5) Uani N(a) N 4 1 0.2500 0.0945(6) 0.1483(7) 0.061(3) Uani N(b) N 4 1 0.2500 0.8246(6) 0.4928(8) 0.057(3) Uani Cl(1) Cl 4 1 0.2500 0.4064(3) 0.0622(3) 0.0957(18) Uani C(1a) C 4 1 0.2500 0.0996(13) 0.2690(11) 0.139(10) Uani C(1b) C 4 1 0.2500 0.7365(11) 0.4496(20) 0.161(11) Uani Cl(2) Cl 4 1 0.2500 0.5411(2) 0.3148(4) 0.158(3) Uani C(2a) C 4 1 0.2500 0.0051(9) 0.1090(15) 0.148(11) Uani C(2b) C 4 1 0.2500 0.8904(17) 0.4087(19) 0.25(2) Uani Cl(3) Cl 8 1 0.0447(3) 0.3374(2) 0.3051(2) 0.1102(12) Uani C(3a) C 8 1 0.1200(21) 0.1402(14) 0.1053(13) 0.249(12) Uani C(3b) C 8 1 0.1185(20) 0.8430(11) 0.5500(18) 0.247(12) Uani loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co 0.0649(9) 0.0419(7) 0.0440(8) 0 0 0.0002(5) N(a) 0.0691(60) 0.0660(56) 0.0489(51) 0 0 0.0003(43) N(b) 0.0602(54) 0.0500(49) 0.0614(56) 0 0 -0.0118(45) Cl(1) 0.1303(34) 0.1126(30) 0.0442(30) 0 0 0.0062(18) C(1a) 0.2236(238) 0.1501(168) 0.0445(77) 0 0 -0.0059(97) C(1b) 0.1883(207) 0.0723(109) 0.2238(241) 0 0 -0.0835(139) Cl(2) 0.3211(85) 0.0479(18) 0.1053(32) 0 0 -0.0225(21) C(2a) 0.2729(271) 0.0567(81) 0.1151(141) 0 0 -0.0344(91) C(2b) 0.5104(608) 0.1468(213) 0.1037(165) 0 0 0.0023(163) Cl(3) 0.787(17) 0.1521(27) 0.0998(19) -0.0325(18) 0.0272(16) 0.0043(19) C(3a) 0.2453(198) 0.3473(257) 0.1549(140) 0.2169(194) -0.0840(140) -0.0413(158) C(3b) 0.2039(171) 0.1737(151) 0.3641(274) -0.0810(136) 0.2031(188) -0.1162(172) data_TMATC-Co_MOD _chemical_formula_structural '(N (C H3)4)2 Cl4 Co' _chemical_formula_sum 'C8 Cl4 Co N2' _cell_length_a 8.974(14) _cell_length_b 15.485(13) _cell_length_c 12.253(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1703(3) _cell_formula_units_Z 4 _cell_measurement_temperature 281(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.400000 _space_group_crystal_system orthorhombic _space_group_ssg_name_WJJ 'P m c n:s 1 -1' _space_group_ssg_name 'Pmcn(00\g)s00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 1/2-x1,x2,x3,1/2+x4 3 x1,1/2-x2,1/2+x3,x4 4 1/2-x1,1/2-x2,1/2+x3,1/2+x4 5 -x1,-x2,-x3,-x4 6 1/2+x1,-x2,-x3,1/2-x4 7 -x1,1/2+x2,1/2-x3,-x4 8 1/2+x1,1/2+x2,1/2-x3,1/2-x4 _exptl_crystal_type_of_structure mod _diffrn_ambient_temperature 281(2) _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 2 _refine_special_details ;Commensurate structure refined within the superspace formalism. Modulation of CoCl4 and N(CH3)4 groups refined using rigid body restrictions. WARNING: This CIF has been standardized with the program JANA2006 from the published data. An alternative description in terms of translation and rotations of rigid groups is given within this CIF in the datablock TMATC-Co_MOD_RG ; loop_ _atom_type_symbol Co Cl N C loop_ _atom_site_label _atom_site_type_symbol _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Co Co 4 1 0.2500 0.4065(1) 0.2454(1) 0.0503(5) Uani N(a) N 4 1 0.2500 0.0945(6) 0.1483(7) 0.061(3) Uani N(b) N 4 1 0.2500 0.8246(6) 0.4928(8) 0.057(3) Uani Cl(1) Cl 4 1 0.2500 0.4064(3) 0.0622(3) 0.0957(18) Uani C(1a) C 4 1 0.2500 0.0996(13) 0.2690(11) 0.139(10) Uani C(1b) C 4 1 0.2500 0.7365(11) 0.4496(20) 0.161(11) Uani Cl(2) Cl 4 1 0.2500 0.5411(2) 0.3148(4) 0.158(3) Uani C(2a) C 4 1 0.2500 0.0051(9) 0.1090(15) 0.148(11) Uani C(2b) C 4 1 0.2500 0.8904(17) 0.4087(19) 0.25(2) Uani Cl(3) Cl 8 1 0.0447(3) 0.3374(2) 0.3051(2) 0.1102(12) Uani C(3a) C 8 1 0.1200(21) 0.1402(14) 0.1053(13) 0.249(12) Uani C(3b) C 8 1 0.1185(20) 0.8430(11) 0.5500(18) 0.247(12) Uani loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co 0.0649(9) 0.0419(7) 0.0440(8) 0 0 0.0002(5) N(a) 0.0691(60) 0.0660(56) 0.0489(51) 0 0 0.0003(43) N(b) 0.0602(54) 0.0500(49) 0.0614(56) 0 0 -0.0118(45) Cl(1) 0.1303(34) 0.1126(30) 0.0442(30) 0 0 0.0062(18) C(1a) 0.2236(238) 0.1501(168) 0.0445(77) 0 0 -0.0059(97) C(1b) 0.1883(207) 0.0723(109) 0.2238(241) 0 0 -0.0835(139) Cl(2) 0.3211(85) 0.0479(18) 0.1053(32) 0 0 -0.0225(21) C(2a) 0.2729(271) 0.0567(81) 0.1151(141) 0 0 -0.0344(91) C(2b) 0.5104(608) 0.1468(213) 0.1037(165) 0 0 0.0023(163) Cl(3) 0.787(17) 0.1521(27) 0.0998(19) -0.0325(18) 0.0272(16) 0.0043(19) C(3a) 0.2453(198) 0.3473(257) 0.1549(140) 0.2169(194) -0.0840(140) -0.0413(158) C(3b) 0.2039(171) 0.1737(151) 0.3641(274) -0.0810(136) 0.2031(188) -0.1162(172) _refine_ls_mod_func_description 'Displacive modulation:Fourier series. 1st-order harmonics.' _reflns_number_gt ? _refine_ls_R_factor_gt 0.208 _refine_ls_wR_factor_all ? loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0 0 0.4 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Cox1 Co x 1 Coy1 Co y 1 Coz1 Co z 1 Cl(1)x1 Cl(1) x 1 Cl(1)y1 Cl(1) y 1 Cl(1)z1 Cl(1) z 1 Cl(2)x1 Cl(2) x 1 Cl(2)y1 Cl(2) y 1 Cl(2)z1 Cl(2) z 1 Cl(3)x1 Cl(3) x 1 Cl(3)y1 Cl(3) y 1 Cl(3)z1 Cl(3) z 1 N(a)x1 N(a) x 1 N(a)y1 N(a) y 1 N(a)z1 N(a) z 1 C(1a)x1 C(1a) x 1 C(1a)y1 C(1a) y 1 C(1a)z1 C(1a) z 1 C(2a)x1 C(2a) x 1 C(2a)y1 C(2a) y 1 C(2a)z1 C(2a) z 1 C(3a)x1 C(3a) x 1 C(3a)y1 C(3a) y 1 C(3a)z1 C(3a) z 1 N(b)x1 N(b) x 1 N(b)y1 N(b) y 1 N(b)z1 N(b) z 1 C(1b)x1 C(1b) x 1 C(1b)y1 C(1b) y 1 C(1b)z1 C(1b) z 1 C(2b)x1 C(2b) x 1 C(2b)y1 C(2b) y 1 C(2b)z1 C(2b) z 1 C(3b)x1 C(3b) x 1 C(3b)y1 C(3b) y 1 C(3b)z1 C(3b) z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cox1 -0.02076(3) -0.010847(7) Coy1 0 0 Coz1 0 0 Cl(1)x1 -0.02233(8) 0.01364(4) Cl(1)y1 0 0 Cl(1)z1 0 0 Cl(2)x1 -0.05562(6) -0.02447(3) Cl(2)y1 0 0 Cl(2)z1 0 0 Cl(3)x1 0.00402(6) -0.015410(17) Cl(3)y1 -0.02051(3) -0.002387(5) Cl(3)z1 0.004357(5) -0.007332(11) N(a)x1 -0.0210(5) 0.00734(17) N(a)y1 0 0 N(a)z1 0 0 C(1a)x1 0.0060(10) -0.0145(4) C(1a)y1 0 0 C(1a)z1 0 0 C(2a)x1 0.0396(8) -0.0041(3) C(2a)y1 0 0 C(2a)z1 0 0 C(3a)x1 -0.0630(11) 0.0306(4) C(3a)y1 -0.0329(5) 0.01107(13) C(3a)z1 0.0137(2) -0.0153(2) N(b)x1 -0.0184(3) -0.0084(5) N(b)y1 0 0 N(b)z1 0 0 C(1b)x1 -0.0106(8) -0.0274(12) C(1b)y1 0 0 C(1b)z1 0 0 C(2b)x1 0.0326(8) 0.0641(13) C(2b)y1 0 0 C(2b)z1 0 0 C(3b)x1 -0.0345(7) -0.0357(11) C(3b)y1 -0.00023(7) 0.0219(3) C(3b)z1 -0.0215(4) -0.0417(6) data_TMATC-Co_MOD_RG _chemical_formula_structural '(N (C H3)4)2 Cl4 Co' _chemical_formula_sum 'C8 Cl4 Co N2' _cell_length_a 8.974(14) _cell_length_b 15.485(13) _cell_length_c 12.253(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1703(3) _cell_formula_units_Z 4 _cell_measurement_temperature 281(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.400000 _space_group_crystal_system orthorhombic _space_group_ssg_name_WJJ 'P m c n:s 1 -1' _space_group_ssg_name 'Pmcn(00\g)s00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 1/2-x1,x2,x3,1/2+x4 3 x1,1/2-x2,1/2+x3,x4 4 1/2-x1,1/2-x2,1/2+x3,1/2+x4 5 -x1,-x2,-x3,-x4 6 1/2+x1,-x2,-x3,1/2-x4 7 -x1,1/2+x2,1/2-x3,-x4 8 1/2+x1,1/2+x2,1/2-x3,1/2-x4 _exptl_crystal_type_of_structure mod _diffrn_ambient_temperature 281(2) _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 2 _refine_special_details ;Commensurate structure refined within the superspace formalism. Modulation of CoCl4 and N(CH3)4 groups refined using rigid body restrictions. Relative units and degrees for the modulus of the rigid translations and rotations, respectively. Phases in cycles. ; loop_ _atom_type_symbol Co Cl N C loop_ _atom_site_description _atom_site_label _atom_site_type_symbol _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type 'CoCl4' Group(I) . 4 0 0.2500 0.405847 0.246389 . . '1st N(CH3)4' Group(IIa) . 4 0 0.2500 0.095874 0.147410 . . '2nd N(CH3)4' Group(IIb) . 4 0 0.2500 0.827407 0.490303 . . . Co Co 4 1 0.2500 0.4065(1) 0.2454(1) 0.0503(5) Uani . N(a) N 4 1 0.2500 0.0945(6) 0.1483(7) 0.061(3) Uani . N(b) N 4 1 0.2500 0.8246(6) 0.4928(8) 0.057(3) Uani . Cl(1) Cl 4 1 0.2500 0.4064(3) 0.0622(3) 0.0957(18) Uani . C(1a) C 4 1 0.2500 0.0996(13) 0.2690(11) 0.139(10) Uani . C(1b) C 4 1 0.2500 0.7365(11) 0.4496(20) 0.161(11) Uani . Cl(2) Cl 4 1 0.2500 0.5411(2) 0.3148(4) 0.158(3) Uani . C(2a) C 4 1 0.2500 0.0051(9) 0.1090(15) 0.148(11) Uani . C(2b) C 4 1 0.2500 0.8904(17) 0.4087(19) 0.25(2) Uani . Cl(3) Cl 8 1 0.0447(3) 0.3374(2) 0.3051(2) 0.1102(12) Uani . C(3a) C 8 1 0.1200(21) 0.1402(14) 0.1053(13) 0.249(12) Uani . C(3b) C 8 1 0.1185(20) 0.8430(11) 0.5500(18) 0.247(12) Uani loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co 0.0649(9) 0.0419(7) 0.0440(8) 0 0 0.0002(5) N(a) 0.0691(60) 0.0660(56) 0.0489(51) 0 0 0.0003(43) N(b) 0.0602(54) 0.0500(49) 0.0614(56) 0 0 -0.0118(45) Cl(1) 0.1303(34) 0.1126(30) 0.0442(30) 0 0 0.0062(18) C(1a) 0.2236(238) 0.1501(168) 0.0445(77) 0 0 -0.0059(97) C(1b) 0.1883(207) 0.0723(109) 0.2238(241) 0 0 -0.0835(139) Cl(2) 0.3211(85) 0.0479(18) 0.1053(32) 0 0 -0.0225(21) C(2a) 0.2729(271) 0.0567(81) 0.1151(141) 0 0 -0.0344(91) C(2b) 0.5104(608) 0.1468(213) 0.1037(165) 0 0 0.0023(163) Cl(3) 0.787(17) 0.1521(27) 0.0998(19) -0.0325(18) 0.0272(16) 0.0043(19) C(3a) 0.2453(198) 0.3473(257) 0.1549(140) 0.2169(194) -0.0840(140) -0.0413(158) C(3b) 0.2039(171) 0.1737(151) 0.3641(274) -0.0810(136) 0.2031(188) -0.1162(172) _refine_ls_mod_func_description 'Displacive modulation:Fourier series. 1st-order harmonics.' _reflns_number_gt ? _refine_ls_R_factor_gt 0.208 _refine_ls_wR_factor_all ? loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0 0 0.4 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id GItx1 Group(I) x 1 GIIatx1 Group(IIa) x 1 GIIbtx1 Group(IIb) x 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_modulus _atom_site_displace_Fourier_param_phase GItx1 0.023257 -0.421776 GIIatx1 0.023613 0.446419 GIIbtx1 0.018149 -0.450334 loop_ _atom_site_rot_Fourier_id _atom_site_rot_Fourier_atom_site_label _atom_site_rot_Fourier_axis _atom_site_rot_Fourier_wave_vector_seq_id GIry1 Group(I) y 1 GIrz1 Group(I) z 1 GIIary1 Group(IIa) y 1 GIIarz1 Group(IIa) z 1 GIIbry1 Group(IIb) y 1 GIIbrz1 Group(IIb) z 1 loop_ _atom_site_rot_Fourier_param_id _atom_site_rot_Fourier_param_modulus _atom_site_rot_Fourier_param_phase GIry1 3.25 -0.188150 GIrz1 9.95 -0.005045 GIIary1 12.37 -0.117177 GIIarz1 26.41 -0.034801 GIIbry1 27.91 -0.349475 GIIbrz1 16.49 -0.272196