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_RbZnCl

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                    7.253(5)
_cell_length_b                    12.646(9)
_cell_length_c                    9.221(7)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      845.8(11)
_exptl_crystal_density_diffrn     2.969
_exptl_absorpt_coefficient_mu     15.499
_cell_formula_units_Z             4
_cell_measurement_temperature     210
_space_group_crystal_system       orthorhombic
_space_group_ssg_name_WJJ         'P:P m c n:s s -1'
_space_group_ssg_name             Pmcn(00\g)ss0
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+x3,1/2+x4
  4  1/2-x1,1/2-x2,1/2+x3,x4
  5  -x1,-x2,-x3,-x4
  6  1/2+x1,-x2,-x3,1/2-x4
  7  -x1,1/2+x2,1/2-x3,1/2-x4
  8  1/2+x1,1/2+x2,1/2-x3,-x4

_space_group_name_H-M_alt         'P m 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       210
_diffrn_ambient_pressure          ?
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'X-Xay tube'
_diffrn_reflns_satellite_order_max 1
_exptl_special_details            ?
_refine_special_details           ?

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       0.25  0.4064(1)   0.6302(1)   0.0441(5)  Uani
Rb2  Rb  4  1       0.25  0.8193(1)   0.4865(1)   0.0245(5)  Uani
Zn   Zn  4  1       0.25  0.4219(1)   0.2238(1)   0.0134(5)  Uani
Cl1  Cl  4  1       0.25  0.4190(3)  -0.0178(3)  0.0389(13)  Uani
Cl2  Cl  4  1       0.25  0.5848(2)   0.3210(3)  0.0336(14)  Uani
Cl3  Cl  8  1  0.0019(3)  0.3400(3)   0.3132(3)  0.0363(18)  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  0.306

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  0.306

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 
  Rb2x1 Rb2  x  1 
  Znx1  Zn   x  1 
  Cl1x1 Cl1  x  1 
  Cl2x1 Cl2  x  1 
  Cl3x1 Cl3  x  1 
  Cl3y1 Cl3  y  1 
  Cl3z1 Cl3  z  1

loop_
  _atom_site_displace_Fourier_param_id
  _atom_site_displace_Fourier_param_cos
  _atom_site_displace_Fourier_param_sin
  Rb1x1  -0.0112(4)      0.0082
  Rb2x1  -0.0019(4)   0.0159(3)
  Znx1    0.0031(3)   0.0098(3)
  Cl1x1  0.0073(13)  0.0413(10)
  Cl2x1   0.0549(9)  0.0068(13)
  Cl3x1  -0.0197(6)   0.0048(6)
  Cl3y1   0.0279(4)  -0.0001(6)
  Cl3z1   0.0136(6)  -0.0101(6)

_reflns_number_gt                 1660
_refine_ls_R_factor_gt            ?
_refine_ls_wR_factor_gt           0.060

loop_
  _reflns_class_code
  _reflns_class_description
  _reflns_class_number_gt
  _reflns_class_wR_factor_all
  Main  'Main reflections'     1073 0.045
  Sat1  '1st-order satellites'  587 0.187

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