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_RbZnClL

loop_
  _publ_author_name
  'Hedoux, A.'
  'Grebille, D.'
  'Jaud, J.'
  'Godefroy, G.'

_publ_section_title               'Structural study of the incommensurately and lock-in phases of Rb~2~ZnCl~4~'
_journal_name_full                'Acta Cryst. B'
_journal_volume                   45
_journal_year                     1989
_journal_page_first               370
_journal_page_last                378
_journal_paper_doi                https://doi.org/10.1107/S0108768189004787

_cell_length_a                    7.230(5)
_cell_length_b                    12.608(9)
_cell_length_c                    9.199(7)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      838.5(10)
_cell_formula_units_Z             4
_exptl_crystal_density_diffrn     2.994
_exptl_absorpt_coefficient_mu     15.633
_cell_measurement_temperature     115
_space_group_crystal_system       orthorhombic
_space_group_ssg_name_WJJ         'P:P 21 c n:-1 s -1'
_space_group_ssg_name             P21cn(00\g)0s0
loop_
  _space_group_symop_ssg_id
  _space_group_symop_ssg_operation_algebraic
  1  x1,x2,x3,x4
  2  x1,1/2-x2,1/2+x3,1/2+x4
  3  1/2+x1,1/2+x2,1/2-x3,-x4
  4  1/2+x1,-x2,-x3,1/2-x4

_space_group_name_H-M_alt         'P 21 c n'
_chemical_formula_sum             'Cl4 Rb2 Zn1'
_chemical_formula_weight          378.1
_chemical_name_common             ?
_chemical_name_mineral            ?
_exptl_crystal_type_of_structure  mod
_cell_modulation_dimension        1
_diffrn_ambient_temperature       115
_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.
Global phase unknown.
;

loop_
   _atom_type_symbol
   Rb Zn Cl

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
Rb1  Rb  4  1      0.2494  0.4059(1)   0.6289(1)  0.0289(11)  Uani
Rb2  Rb  4  1   0.2424(7)  0.8191(1)   0.4876(1)   0.0153(8)  Uani
Zn   Zn  4  1   0.2446(8)  0.4216(1)   0.2228(1)   0.0779(9)  Uani
Cl1  Cl  4  1  0.2407(12)  0.4206(2)  -0.0194(2)  0.0220(21)  Uani
Cl2  Cl  4  1   0.2440(9)  0.5841(2)   0.3232(2)  0.0169(20)  Uani
Cl3  Cl  4  1  -0.0060(9)  0.3407(5)   0.3102(6)  0.0215(23)  Uani
Cl4  Cl  4  1   0.4909(9)  0.3362(4)   0.3125(6)  0.0204(23)  Uani

_refine_ls_mod_func_description   'Displacive modulation: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  0.333333

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  0.333333

_atom_sites_modulation_global_phase_t_1 ?

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
  Rb1x1 Rb1  x  1 
  Rb1y1 Rb1  y  1 
  Rb1z1 Rb1  z  1 
  Rb2x1 Rb2  x  1 
  Rb2y1 Rb2  y  1 
  Rb2z1 Rb2  z  1 
  Znx1  Zn   x  1 
  Zny1  Zn   y  1 
  Znz1  Zn   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 
  Cl3x1 Cl3  x  1 
  Cl3y1 Cl3  y  1 
  Cl3z1 Cl3  z  1 
  Cl4x1 Cl4  x  1 
  Cl4y1 Cl4  y  1 
  Cl4z1 Cl4  z  1

loop_
  _atom_site_displace_Fourier_param_id
  _atom_site_displace_Fourier_param_cos
  _atom_site_displace_Fourier_param_sin
  Rb1x1    -0.0116   0.0123(3)
  Rb1y1  0.0015(4)   0.0046(4)
  Rb1z1 -0.0017(4)   0.0014(5)
  Rb2x1 -0.0021(3)   0.0202(2)
  Rb2y1 -0.0013(3)   0.0005(3)
  Rb2z1  0.0012(4)  -0.0012(4)
  Znx1   0.0035(2)   0.0108(2)
  Zny1   0.0005(4)  -0.0021(3)
  Znz1  -0.0003(5)   0.0014(5)
  Cl1x1 0.0100(10)   0.0503(8)
  Cl1y1 -0.0059(7)  -0.0044(8)
  Cl1z1 -0.0013(8)   0.0057(9)
  Cl2x1  0.0647(6)  0.0086(10)
  Cl2y1  0.0008(8)  -0.0033(5)
  Cl2z1 0.0004(10)    0.009(7)
  Cl3x1 -0.0249(9)   0.0069(8)
  Cl3y1  0.0341(7)  -0.0018(5)
  Cl3z1  0.0208(8)  -0.0114(7)
  Cl4x1 -0.0244(9)   0.0044(8)
  Cl4y1 -0.0321(7)  -0.0009(5)
  Cl4z1 -0.0126(8)   0.0115(7)

_reflns_number_gt                 2280
_refine_ls_R_factor_gt            ?
_refine_ls_wR_factor_gt           0.0587

loop_
  _reflns_class_code
  _reflns_class_description
  _reflns_class_number_gt
  _reflns_class_wR_factor_all
  Main 'Main reflections'     1215 0.041
  Sat1 '1st-order satellites' 1065 0.136

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