B-IncStrDB

#\#CIF_1.0
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#                                                                              #
#                 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  #
#                                                                              #
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data_TMATC-Zn_MOD
_publ_section_title 
;Structural analysis of the incommensurate and Lock-in phases of 
Tetramethylammonium Tetrachlorozincate (II),[N(CH~3~)~4~]~2~[ZnCl~4~]
;
_journal_name_full 'Acta Cryst. B'
_journal_volume 43
_journal_year 1987
_journal_page_first 356
_journal_page_last 368
_journal_paper_doi    https://doi.org/10.1107/S0108768187097726

loop_
_publ_author_name
'Madariaga, G.'
'Zuniga, F.J.'
'Perez-Mato, J.M.'
'Tello, M.J.'

_cell_length_a 8.987(2)
_cell_length_b 15.503(2)
_cell_length_c 12.258(2)
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 1707.9(5)
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn 1.288
_exptl_absorpt_coefficient_mu 7.569
_cell_measurement_temperature 286.4(2)
_space_group_crystal_system orthorhombic
_space_group_ssg_name_WJJ 'P:P m c n:s 1 -1'
_space_group_ssg_name Pmcn(00\g)s00
_space_group_name_H-M_alt 'P m c n'
_chemical_formula_sum 'C8 H0 Cl4 N2 Zn1'
_chemical_formula_weight 331.3
_chemical_name_common TMATC-Zn
_chemical_name_mineral ?
_exptl_crystal_type_of_structure mod
_cell_modulation_dimension 1
_diffrn_ambient_temperature 286.4(2)
_diffrn_ambient_pressure ?
_diffrn_radiation_type 'Ni-filtered Cu K\a'
_diffrn_radiation_wavelength 1.54178
_diffrn_source 'X-ray tube'
_diffrn_reflns_satellite_order_max 2
_exptl_special_details ?
_refine_special_details 'N-C distances restricted with penalty functions.'
_refine_ls_mod_func_description 'Displacive modulation:Fourier series. Up to 2nd-order harmonics.'
_refine_ls_F_calc_details 'Gaussian integration'
_reflns_number_gt 304
_reflns_number_total 475
_refine_ls_R_factor_gt 0.077
_refine_ls_wR_factor_all ?

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

loop_
_atom_type_symbol
Zn 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
Zn	Zn	4	1.0	0.25	0.4064(3)	0.244(5)	0.048(4)	Uani
Cl(1)	Cl	4	1.0	0.25	0.4051(5)	0.0655(8)	0.084(6)	Uani
Cl(2)	Cl	4	1.0	0.25	0.5416(6)	0.3157(6)	0.1(7)	Uani
Cl(3)	Cl	8	1.0	0.0435(10)	0.3401(4)	0.305(4)	0.093(5)	Uani
N(1)	N	4	1.0	0.25	0.0831(23)	0.1387(25)	0.16(9)	Uani
C(1)	C	4	1.0	0.25	0.0998(15)	0.2618(25)	0.07(3)	Uani
C(2)	C	4	1.0	0.25	-0.0045(31)	0.1121(35)	0.26(6)	Uani
C(5)	C	8	1.0	0.373(30)	0.1399(12)	0.1082(18)	0.17(5)	Uani
N(2)	N	4	1.0	0.25	0.8192(21)	0.4935(21)	0.09(7)	Uani
C(3)	C	4	1.0	0.25	0.8846(19)	0.4253(24)	0.08(5)	Uani
C(4)	C	4	1.0	0.25	0.7344(20)	0.4483(25)	0.09(5)	Uani
C(6)	C	8	1.0	0.3802(25)	0.8452(13)	0.5445(18)	0.14(4)	Uani

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1	0.0	0.0	0.413

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	0.0	0.413
2	0.0	0.0	0.826

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
Znx1 Zn	x	1	
Zny2 Zn	y	2	
Znz2 Zn	z	2	
Cl1x1 Cl(1)	x	1	
Cl1y2 Cl(1)	y	2	
Cl1z2 Cl(1)	z	2	
Cl2x1 Cl(2)	x	1	
Cl2y2 Cl(2)	y	2	
Cl2z2 Cl(2)	z	2	
Cl3x1 Cl(3)	x	1	
Cl3x2 Cl(3)	x	2	
Cl3y1 Cl(3)	y	1	
Cl3y2 Cl(3)	y	2	
Cl3z1 Cl(3)	z	1	
Cl3z2 Cl(3)	z	2	
N1x1 N(1)	x	1	
N1y2 N(1)	y	2	
N1z2 N(1)	z	2	
C1x1 C(1)	x	1	
C1y2 C(1)	y	2	
C1z2 C(1)	z	2	
C2x1 C(2)	x	1	
C2y2 C(2)	y	2	
C2z2 C(2)	z	2	
C5x1 C(5)	x	1	
C5x2 C(5)	x	2	
C5y1 C(5)	y	1	
C5y2 C(5)	y	2	
C5z1 C(5)	z	1	
C5z2 C(5)	z	2	
N2x1 N(2)	x	1	
N2y2 N(2)	y	2	
N2z2 N(2)	z	2	
C3x1 C(3)	x	1	
C3y2 C(3)	y	2	
C3z2 C(3)	z	2	
C4x1 C(4)	x	1	
C4y2 C(4)	y	2	
C4z2 C(4)	z	2	
C6x1 C(6)	x	1	
C6x2 C(6)	x	2	
C6y1 C(6)	y	1	
C6y2 C(6)	y	2	
C6z1 C(6)	z	1	
C6z2 C(6)	z	2

loop_
_atom_site_displace_Fourier_param_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Znx1  	-0.0101(7)	0.0153(7)
Zny2		0.0005(3)	0.0002(4)
Znz2		-0.0004(4)	-0.0001(5)
Cl1x1 	0.0088(14)	0.0199(13)
Cl1y2 	0.0008(8)	0.0007(7)
Cl1z2 	0.0008(9)	0.0009(8)
Cl2x1 	-0.0168(15)	0.0434(15)
Cl2y2 	0.0001(6)	-0.0004(7)
Cl2z2 	0.001(9)	-0.0002(9)
Cl3x1 	-0.0111(10)	-0.0026(10)
Cl3x2 	0.0005(10)	-0.0012(11)
Cl3y1 	-0.0016(6)	0.0149(5)
Cl3y2 	0.0011(5)	0.0001(5)
Cl3z1 	-0.0041(6)	-0.0029(6)
Cl3z2 	-0.0004(5)	0.0003(6)
N1x1  	0.0096(58)	0.0148(58)
N1y2  	0.0013(30)	-0.001(27)
N1z2  	-0.0002(34)	-0.0005(32)
C1x1  	-0.0078(31)	-0.0031(46)
C1y2  	0.0001(21)	-0.0006(23)
C1z2  	0.0008(32)	-0.0009(33)
C2x1  	-0.0023(79)	-0.0319(79)
C2y2  	0.0005(41)	-0.0004(40)
C2z2  	-0.0007(48)	0.0015(46)
C5x1  	0.026(55)	0.038(50)
C5x2  	-0.0027(39)	0.0043(43)
C5y1  	-0.0043(26)	-0.0207(25)
C5y2  	0.0024(18)	-0.0008(17)
C5z1  	0.006(28)	0.0102(28)
C5z2  	-0.002(26)	0.0014(25)
N2x1  	-0.0138(50)	0.0187(50)
N2y2  	0.0031(29)	-0.0041(27)
N2z2  	0.001(30)	0.0051(31)
C3x1  	0.0496(52)	-0.0132(51)
C3y2  	-0.0007(26)	-0.0047(27)
C3z2  	0.0063(33)	-0.0001(34)
C4x1  	-0.0136(46)	-0.0025(45)
C4y2  	0.0073(29)	0.0056(27)
C4z2  	-0.0054(35)	-0.0074(35)
C6x1  	-0.0325(42)	0.017(43)
C6x2  	0.0003(38)	0.0032(34)
C6y1  	-0.0149(20)	0.0008(21)
C6y2  	0.0036(20)	-0.0008(19)
C6z1  	0.0208(30)	-0.0025(30)
C6z2  	-0.0001(25)	0.0031(24)

loop_
  _reflns_class_code
  _reflns_class_description
  _reflns_class_R_factor_gt
Main	'Main reflections'      0.052	
Sat1	'1st-order satellites'  0.121	
Sat2	'2nd-order satellites'  0.49

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