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_RbMo

loop_
  _publ_author_name
  'Schutte, W.J.'
  'de Boer, J.L.'

_publ_section_title               
;The incommensurately modulated structure of the blue bronzes K~0.3~MoO~3~ 
and Rb~0.3~MoO~3~
;

_journal_name_full                'Acta Cryst. B'
_journal_volume                   49
_journal_year                     1993
_journal_page_first               579
_journal_page_last                591
_journal_paper_doi                https://doi.org/10.1107/S0108768192006578

_cell_length_a                    18.536(2)
_cell_length_b                    7.556(1)
_cell_length_c                    20.07(1)
_cell_angle_alpha                 90
_cell_angle_beta                  118.52(1)
_cell_angle_gamma                 90
_cell_volume                      2469.9(13)
_cell_formula_units_Z             40
_exptl_crystal_density_diffrn     4.559
_exptl_absorpt_coefficient_mu     10.895
_cell_measurement_temperature     100
_space_group_crystal_system       monoclinic
_space_group_ssg_name_WJJ         'C:C 2/m:s -1'
_space_group_ssg_name             X2/m(0\b0)s0
loop_
  _space_group_symop_ssg_id
  _space_group_symop_ssg_operation_algebraic
   1  x1,x2,x3,x4
   2  -x1,x2,-x3,1/2+x4
   3  -x1,-x2,-x3,-x4
   4  x1,-x2,x3,1/2-x4
   5  1/2+x1,1/2+x2,x3,1/2+x4
   6  1/2-x1,1/2+x2,-x3,x4
   7  1/2-x1,1/2-x2,-x3,1/2-x4
   8  1/2+x1,1/2-x2,x3,-x4
   9  x1,x2,1/2+x3,1/2+x4
  10  -x1,x2,1/2-x3,x4
  11  -x1,-x2,1/2-x3,1/2-x4
  12  x1,-x2,1/2+x3,-x4
  13  1/2+x1,1/2+x2,1/2+x3,x4
  14  1/2-x1,1/2+x2,1/2-x3,1/2+x4
  15  1/2-x1,1/2-x2,1/2-x3,-x4
  16  1/2+x1,1/2-x2,1/2+x3,1/2-x4

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

_chemical_formula_sum             'Mo1 O3 Rb0.3'
_chemical_formula_weight          169.6
_chemical_name_common             ?
_chemical_name_mineral            ?
_exptl_crystal_type_of_structure  mod
_cell_modulation_dimension        1
_diffrn_ambient_temperature       100
_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            
;
Main reflections were measured from a small single crystal. Satellites 
were collected from a different larger single crystal.
;

_refine_special_details           ?

loop_
   _atom_type_symbol
   Rb Mo O

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          0.5           0         0.25  ?  Uani
Rb2  Rb   8  1   0.31563(3)         0.5   0.14226(3)  ?  Uani
Mo1  Mo   8  1   0.22432(2)           0   0.08740(2)  ?  Uani
Mo2  Mo  16  1   0.07819(1)  0.25567(3)  -0.02054(1)  ?  Uani
Mo3  Mo  16  1  -0.13937(1)  0.24995(3)  -0.17181(1)  ?  Uani
O1   O    8  1         0.25        0.25         0.25  ?  Uani
O2   O    8  1    0.2492(2)           0    0.0156(2)  ?  Uani
O3   O    8  1    0.3164(2)           0    0.1684(1)  ?  Uani
O4   O    8  1    0.0789(2)         0.5   -0.0037(2)  ?  Uani
O5   O    8  1    0.0884(2)           0   -0.0039(2)  ?  Uani
O6   O    8  1   -0.1561(2)           0   -0.1550(2)  ?  Uani
O7   O    8  1   -0.1422(2)         0.5   -0.1641(2)  ?  Uani
O8   O   16  1    0.0989(1)   0.2604(3)   -0.0939(1)  ?  Uani
O9   O   16  1    0.1838(1)   0.2427(3)    0.0807(1)  ?  Uani
O10  O   16  1   -0.0889(1)   0.2198(3)   -0.2223(1)  ?  Uani
O11  O   16  1   -0.0378(1)   0.2457(3)   -0.0721(1)  ?  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  0.748  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  0.748  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
  Rb1y1 Rb1  y  1 
  Rb2x1 Rb2  x  1 
  Rb2y1 Rb2  y  1 
  Rb2z1 Rb2  z  1 
  Mo1x1 Mo1  x  1 
  Mo1y2 Mo1  y  1 
  Mo1z1 Mo1  z  1 
  Mo2x1 Mo2  x  1 
  Mo2y2 Mo2  y  1 
  Mo2z1 Mo2  z  1 
  Mo3x1 Mo3  x  1 
  Mo3y2 Mo3  y  1 
  Mo3z1 Mo3  z  1 
  O1x1  O1   x  1 
  O1y1  O1   y  1 
  O1z1  O1   z  1 
  O2x1  O2   x  1 
  O2y1  O2   y  1 
  O2z1  O2   z  1 
  O3x1  O3   x  1 
  O3y1  O3   y  1 
  O3z1  O3   z  1 
  O4x1  O4   x  1 
  O4y1  O4   y  1 
  O4z1  O4   z  1 
  O5x1  O5   x  1 
  O5y1  O5   y  1 
  O5z1  O5   z  1 
  O6x1  O6   x  1 
  O6y1  O6   y  1 
  O6z1  O6   z  1 
  O7x1  O7   x  1 
  O7y1  O7   y  1 
  O7z1  O7   z  1 
  O8x1  O8   x  1 
  O8y1  O8   y  1 
  O8z1  O8   z  1 
  O9x1  O9   x  1 
  O9y1  O9   y  1 
  O9z1  O9   z  1 
  O10x1 O10  x  1 
  O10y1 O10  y  1 
  O10z1 O10  z  1 
  O11x1 O11  x  1 
  O11y1 O11  y  1 
  O11z1 O11  z  1

loop_
  _atom_site_displace_Fourier_param_id
  _atom_site_displace_Fourier_param_cos
  _atom_site_displace_Fourier_param_sin
  Rb1y1   -0.0043(3)           0
  Rb2x1            0  -0.0001(1)
  Rb2y1   -0.0027(2)           0
  Rb2z1            0   0.0001(1)
  Mo1x1            0  0.00122(6)
  Mo1y2   -0.0033(2)           0
  Mo1z1            0  0.00145(7)
  Mo2x1   0.00002(9)  0.00205(4)
  Mo2y2    0.0010(1)  -0.0019(1)
  Mo2z1  -0.00053(8)  0.00072(4)
  Mo3x1   0.00057(9)  0.00300(3)
  Mo3y2    0.0004(1)   0.0002(1)
  Mo3z1  -0.00041(9)  0.00216(4)
  O1x1             0  -0.0002(4)
  O1y1             0   -0.003(2)
  O1z1             0   0.0019(5)
  O2x1             0  -0.0006(6)
  O2y1     -0.003(1)           0
  O2z1             0   0.0006(6)
  O3x1             0   0.0021(6)
  O3y1     -0.005(1)           0
  O3z1             0    0.001(7)
  O4x1             0  -0.0014(7)
  O4y1     -0.002(2)           0
  O4z1             0  -0.0018(8)
  O5x1             0  -0.0023(7)
  O5y1     -0.000(2)           0
  O5z1             0  -0.0019(8)
  O6x1             0   0.0011(6)
  O6y1     -0.002(1)           0
  O6z1             0  -0.0001(6)
  O7x1             0   0.0030(7)
  O7y1     -0.003(2)           0
  O7z1             0  -0.0002(7)
  O8x1    -0.0003(7)   0.0022(3)
  O8y1    -0.0007(9)   -0.001(1)
  O8z1    -0.0006(7)   0.0017(4)
  O9x1     0.0007(7)   0.0012(3)
  O9y1     0.0011(9)   -0.002(1)
  O9z1     0.0008(7)   0.0005(4)
  O10x1   -0.0001(5)   0.0005(4)
  O10y1    -0.003(1)    0.001(1)
  O10z1    0.0002(5)  -0.0004(4)
  O11x1    0.0006(8)   0.0008(4)
  O11y1   -0.0047(9)    0.001(1)
  O11z1   -0.0011(7)  -0.0001(4)

_reflns_number_gt                 4458
_refine_ls_R_factor_gt            0.032
_refine_ls_wR_factor_all          ?

loop_
  _reflns_class_code
  _reflns_class_description
  _reflns_class_number_gt
  _reflns_class_R_factor_gt
  Main 'Main reflections'     3159 0.026
  Sat1 '1st-order satellites' 1299 0.108

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