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  #
#                                                                              #
################################################################################
data_PAMC

loop_
_publ_author_name
'Harris, P.'
'Larsen, F.K.'
'Lebech, B.'
'Achiwa, N.'

_publ_section_title 'Crystal structure of the commensurately modulated \z phase of PAMC'
_journal_name_full 'Acta Cryst. B'
_journal_volume 50
_journal_year 1994
_journal_page_first 676
_journal_page_last 684
_journal_paper_doi https://doi.org/10.1107/S0108768194003411

_cell_length_a 7.437(5)
_cell_length_b 7.082(5)
_cell_length_c 13.096(8)
_cell_angle_alpha 105.59(1)
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 664.4(8)
_cell_formula_units_Z 2
_exptl_crystal_density_diffrn 1.4833
_exptl_absorpt_coefficient_mu 1.758
_cell_measurement_temperature 8.0
_space_group_crystal_system monoclinic
_space_group_ssg_name_IT 'P 21/b (0 \b 0) -1 s'
_space_group_ssg_name P21/b(0\b\g)0s
_space_group_name_H-M_alt 'P 21/b 1 1'
_chemical_formula_sum 'C6 H0 Cl4 Mn1 N2'
_chemical_formula_weight 296.8
_chemical_name_common PAMC
_chemical_name_mineral ?
_exptl_crystal_type_of_structure mod
_cell_modulation_dimension 1
_diffrn_ambient_temperature 8.0
_diffrn_ambient_pressure ?
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71069
_diffrn_source 'X-ray tube'
_diffrn_reflns_satellite_order_max 1
_exptl_special_details ?
_refine_special_details 
;
Commensurate structure refined within the superspace formalism. Twinned 
crystal, 2 components. Reflections with |Fo-Fc|>10\s removed from the 
refinement.

Global phase fixed at t=0.

WARNING: The published thermal displacement parameters, Biso, have been 
converted to Uiso.
;
_refine_ls_mod_func_description 'Displacive modulation:Fourier series. 1st-order harmonics.'
_refine_ls_F_calc_details 'Bessel functions'
_atom_sites_modulation_global_phase_t_1 0.0
_reflns_number_gt 1652
_refine_ls_R_factor_gt 0.071
_refine_ls_wR_factor_gt 0.065

loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1	x1,x2,x3,x4
2	1/2+x1,1/2-x2,-x3,1/2-x4
3	-x1,-x2,-x3,-x4
4	1/2-x1,1/2+x2,x3,1/2+x4

loop_
_atom_type_symbol
Mn 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
Mn	Mn	2	1.0	0.0	0.0	0.0	0.0223(4)	Uiso
Cl1	Cl	4	1.0	0.7562(6)	0.2547(7)	0.0191(1)	0.0246(5)	Uiso
Cl2	Cl	4	1.0	0.0458(2)	0.0961(9)	0.194(1)	0.0272(6)	Uiso
N	N	4	1.0	-0.0228(6)	0.427(2)	0.828(4)	0.027(1)	Uiso
C1	C	4	1.0	0.0766(8)	0.388(2)	0.728(5)	0.024(3)	Uiso
C2	C	4	1.0	-0.017(1)	0.303(2)	0.6337(7)	0.027(1)	Uiso
C3	C	4	1.0	0.09(1)	0.268(4)	0.5322(6)	0.033(3)	Uiso

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1	0.0	0.3333	0.0

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	0.3333	0.0

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
Mnx1  Mn	x	1	
Mny1  Mn	y	1	
Mnz1  Mn	z	1	
Cl1x1 Cl1	x	1	
Cl1y1 Cl1	y	1	
Cl1z1 Cl1	z	1	
Cl2x1 Cl2	x	1	
Cl2y1 Cl2	y	1	
Cl2z1 Cl2	z	1	
Nx1   N	    x	1	
Ny1   N	   y	1	
Nz1   N	   z	1	
C1x1  C1	x	1	
C1y1  C1	y	1	
C1z1  C1	z	1	
C2x1  C2	x	1	
C2y1  C2	y	1	
C2z1  C2	z	1	
C3x1  C3	x	1	
C3y1  C3	y	1	
C3z1  C3	z	1

loop_
_atom_site_displace_Fourier_param_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Mnx1  	0.0	-0.0052(6)
Mny1  	0.0	-0.0058(5)
Mnz1  	0.0	-0.0125(4)
Cl1x1 	-0.001(1)	-0.0067(8)
Cl1y1 	0.0069(4)	-0.0025(9)
Cl1z1 	0.0153(3)	0.0003(6)
Cl2x1 	0.0(1)	-0.0109(7)
Cl2y1 	-0.0296(5)	-0.0108(9)
Cl2z1 	0.0012(7)	-0.01(5)
Nx1   	0.005(3)	0.002(2)
Ny1   	-0.023(2)	0.02(2)
Nz1   	0.0(2)	0.005(2)
C1x1  	0.009(3)	-0.012(3)
C1y1  	0.017(3)	-0.031(3)
C1z1  	-0.006(2)	-0.005(2)
C2x1  	0.01(3)	-0.055(2)
C2y1  	-0.032(2)	0.072(2)
C2z1  	-0.004(2)	0.0(1)
C3x1  	-0.004(4)	-0.052(2)
C3y1  	-0.006(2)	-0.009(4)
C3z1  	-0.002(2)	-0.004(1)

loop_
  _reflns_class_code
  _reflns_class_description
  _reflns_class_number_gt
  _reflns_class_R_factor_gt
  _reflns_class_wR_factor_all
Main 'Main reflections'	    1444 0.069	0.063
Sat1 '1st-order satellites'	 248 0.127	0.086

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