B-IncStrDB

#\#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_MnCl4

loop_
  _publ_author_name
  'Steurer, W.'
  'Depmeier, W.'

_publ_section_title               
;Structure of the incommensurately modulated \e phase of the layered perovskite 
[NH~3~(C~3~H~7~)]~2~MnCl~4~ (PAMC) at 130K
;

_journal_name_full                'Acta Cryst. B'
_journal_volume                   45
_journal_year                     1989
_journal_page_first               555
_journal_page_last                562
_journal_paper_doi                https://doi.org/10.1107/S0108768189006646

_cell_length_a                    7.436(4)
_cell_length_b                    7.130(6)
_cell_length_c                    25.438(12)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1348.7(2)
_cell_formula_units_Z             4
_exptl_crystal_density_diffrn     1.5606
_exptl_absorpt_coefficient_mu     1.736
_cell_measurement_temperature     130
_space_group_crystal_system       orthorhombic
_space_group_ssg_name_WJJ         'P:A b m a:s -1 1'
_space_group_ssg_name             Aema(0\b0)s00
loop_
  _space_group_symop_ssg_id
  _space_group_symop_ssg_operation_algebraic
   1  x1,x2,x3,x4
   2  1/2-x1,x2,1/2+x3,1/2+x4
   3  1/2+x1,x2,1/2-x3,x4
   4  -x1,x2,-x3,1/2+x4
   5  -x1,-x2,-x3,-x4
   6  1/2+x1,-x2,1/2-x3,1/2-x4
   7  1/2-x1,-x2,1/2+x3,-x4
   8  x1,-x2,x3,1/2-x4
   9  x1,1/2+x2,1/2+x3,x4
  10  1/2-x1,1/2+x2,x3,1/2+x4
  11  1/2+x1,1/2+x2,-x3,x4
  12  -x1,1/2+x2,1/2-x3,1/2+x4
  13  -x1,1/2-x2,1/2-x3,-x4
  14  1/2+x1,1/2-x2,-x3,1/2-x4
  15  1/2-x1,1/2-x2,x3,-x4
  16  x1,1/2-x2,1/2+x3,1/2-x4

_space_group_name_H-M_alt         'A b m a'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
   1  x,y,z
   2  1/2-x,y,1/2+z
   3  1/2+x,y,1/2-z
   4  -x,y,-z
   5  -x,-y,-z
   6  1/2+x,-y,1/2-z
   7  1/2-x,-y,1/2+z
   8  x,-y,z
   9  x,1/2+y,1/2+z
  10  1/2-x,1/2+y,z
  11  1/2+x,1/2+y,-z
  12  -x,1/2+y,1/2-z
  13  -x,1/2-y,1/2-z
  14  1/2+x,1/2-y,-z
  15  1/2-x,1/2-y,z
  16  x,1/2-y,1/2+z

_chemical_formula_sum             'C6 H20 Cl4 Mn1 N2'
_chemical_formula_weight          317
_chemical_name_common             ?
_chemical_name_mineral            ?
_exptl_crystal_type_of_structure  mod
_cell_modulation_dimension        1
_diffrn_ambient_temperature       130
_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           ?

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   4    1           0            0          0  ?  Uani
Cl1  Cl   8    1        0.75         0.75  0.5103(1)  ?  Uani
Cl2  Cl   8    1   0.0472(1)            0  0.0963(1)  ?  Uani
N    N   16  0.5  -0.0242(5)  -0.0101(15)  0.4143(1)  ?  Uani
C1   C   16  0.5   0.0744(7)   0.0310(13)  0.3660(1)  ?  Uani
C2   C   16  0.5  -0.0149(7)  -0.0358(19)  0.3175(1)  ?  Uani
C3   C   16  0.5   0.0933(7)  -0.0114(28)  0.2686(1)  ?  Uani

_refine_ls_mod_func_description   
;
Displacive modulation:Fourier series. 1st-order harmonics.
Modulation of temperature factors:Fourier series. 1st-order harmonics.
;

_refine_ls_F_calc_details         'Gaussian integration'
loop_
  _cell_wave_vector_seq_id
  _cell_wave_vector_x
  _cell_wave_vector_y
  _cell_wave_vector_z
  1  0  0.363(2)  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  0.363  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  
  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    0.0007(1)
  Mnz1             0   -0.0036(1)
  Cl1x1            0   -0.0014(1)
  Cl1y1            0   -0.0016(1)
  Cl1z1    0.0050(1)            0
  Cl2x1            0   -0.0028(1)
  Cl2y1   -0.0277(1)            0
  Cl2z1            0   -0.0034(1)
  Nx1    -0.0004(33)    0.0024(5)
  Ny1     -0.0194(7)   0.0181(25)
  Nz1     -0.0059(6)    0.0008(1)
  C1x1    0.0091(27)    0.0053(6)
  C1y1    0.0107(12)  -0.0080(12)
  C1z1    -0.0028(5)   -0.0001(1)
  C2x1    0.0009(26)   -0.0310(8)
  C2y1   -0.0256(15)   0.0361(20)
  C2z1     0.0031(6)    0.0004(1)
  C3x1   -0.0160(37)  -0.0303(10)
  C3y1   -0.0018(11)  -0.0060(34)
  C3z1     0.0015(8)   -0.0016(2)

loop_
  _atom_site_U_Fourier_id
  _atom_site_U_Fourier_atom_site_label
  _atom_site_U_Fourier_tens_elem
  _atom_site_U_Fourier_wave_vector_seq_id
  MnU231  Mn   U23  1  
  MnU121  Mn   U12  1  
  Cl1U231 Cl1  U23  1  
  Cl1U131 Cl1  U13  1  
  Cl2U111 Cl2  U11  1  
  Cl2U221 Cl2  U22  1  
  Cl2U331 Cl2  U33  1  
  Cl2U231 Cl2  U23  1  
  Cl2U131 Cl2  U13  1  
  Cl2U121 Cl2  U12  1  
  NU111   N    U11  1  
  NU221   N    U22  1  
  NU331   N    U33  1  
  NU231   N    U23  1  
  NU131   N    U13  1  
  NU121   N    U12  1  
  C1U111  C1   U11  1  
  C1U221  C1   U22  1  
  C1U331  C1   U33  1  
  C1U231  C1   U23  1  
  C1U131  C1   U13  1  
  C1U121  C1   U12  1  
  C2U111  C2   U11  1  
  C2U221  C2   U22  1  
  C2U331  C2   U33  1  
  C2U231  C2   U23  1  
  C2U131  C2   U13  1  
  C2U121  C2   U12  1  
  C3U111  C3   U11  1  
  C3U221  C3   U22  1  
  C3U331  C3   U33  1  
  C3U231  C3   U23  1  
  C3U131  C3   U13  1  
  C3U121  C3   U12  1

loop_
  _atom_site_U_Fourier_param_id
  _atom_site_U_Fourier_param_cos
  _atom_site_U_Fourier_param_sin
  MnU231     0.000(1)          0
  MnU121     0.000(1)          0
  Cl1U231           0   0.000(1)
  Cl1U131           0   0.000(1)
  Cl2U111           0   0.000(1)
  Cl2U221           0  -0.007(1)
  Cl2U331           0   0.000(1)
  Cl2U231    0.000(1)          0
  Cl2U131           0   0.000(1)
  Cl2U121    0.000(1)          0
  NU111      0.006(8)   0.000(2)
  NU221      0.048(6)   0.026(6)
  NU331      0.006(3)   0.003(1)
  NU231     -0.003(1)   0.011(3)
  NU131      0.000(1)   0.000(1)
  NU121     -0.002(1)  -0.007(3)
  C1U111   -0.019(10)  -0.003(1)
  C1U221    -0.024(7)  -0.007(6)
  C1U331    -0.036(7)   0.000(1)
  C1U231     0.009(2)   0.000(1)
  C1U131     0.000(3)   0.000(1)
  C1U121    -0.016(4)   0.003(1)
  C2U111   -0.015(12)  -0.015(4)
  C2U221   -0.081(21)   0.024(7)
  C2U331    -0.013(7)   0.000(1)
  C2U231     0.001(3)   0.001(2)
  C2U131    -0.002(3)   0.000(1)
  C2U121     0.008(5)  -0.001(3)
  C3U111    0.017(11)  -0.039(7)
  C3U221   -0.019(12)  -0.020(9)
  C3U331     0.029(7)   0.000(3)
  C3U231     0.004(1)  -0.009(3)
  C3U131     0.002(3)   0.000(1)

loop_
  _atom_site_aniso_label
  _atom_site_aniso_type_symbol
  _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
  Mn   Mn  0.014(1)   0.024(1)  0.036(1)          0         ?          0
  Cl1  Cl  0.018(1)   0.027(1)  0.045(1)   0.002(1)         0          0
  Cl2  Cl  0.020(1)   0.044(1)  0.036(1)          0  0.000(1)          0
  N    N   0.020(2)   0.053(4)  0.022(1)  -0.003(1)  0.000(1)  -0.001(1)
  C1   C  0.029(3)   0.035(7)  0.042(1)   0.003(1)  0.002(1)  -0.001(1)
  C2   C   0.041(3)  0.111(11)  0.036(1)  -0.019(3)  0.000(1)   0.000(2)
  C3   C   0.049(4)   0.065(6)  0.045(1)   0.001(4)  0.004(1)   0.009(2)

_reflns_number_total              1747
_refine_ls_R_factor_all           0.056
_refine_ls_wR_factor_all          0.050

loop_
  _reflns_class_code
  _reflns_class_description
  _reflns_class_number_total
  _reflns_class_R_factor_all
  _reflns_class_wR_factor_all
  Main 'Main reflections'      612 0.043  0.046
  Sat1 '1st-order satellites' 1135 0.091  0.072

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