#------------------------------------------------------------------------------
#$Date: 2015-08-31 17:11:12 +0300 (Mon, 31 Aug 2015) $
#$Revision: 153834 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/94/1529488.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1529488
loop_
_publ_author_name
'A.V. Kartashev'
'M.S. Molokeev'
'L.I. Isaenko'
'S.A. Zhurkov'
'V.D. Fokina'
'M.V. Gorev'
'I.N. Flerov'
_publ_section_title
;
 Heat capacity and structure of Rb2KMeO3F3 (Me: Mo, W) elpasolites
;
_journal_issue                   1
_journal_name_full               'Solid State Sciences'
_journal_page_first              166
_journal_page_last               170
_journal_paper_doi               10.1016/j.solidstatesciences.2011.11.019
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'F3 K Mo O3 Rb2'
_chemical_formula_weight         410.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9406(8)
_cell_length_b                   8.9406(8)
_cell_length_c                   8.9406(8)
_cell_measurement_reflns_used    152
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      4
_cell_volume                     714.66(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1729
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    15.953
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0057(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         74
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0119P)²+14.2659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                63
_reflns_number_total             74
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Rb2KMoO3F3.cif
_cod_data_source_block           Rb2KMoO3F3
_cod_database_code               1529488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.0000 0.0000 0.0000 0.0325(6) Uani 1 48 d S . .
Rb Rb 0.2500 0.2500 0.2500 0.0327(6) Uani 1 24 d S . .
K K 0.5000 0.0000 0.0000 0.0167(8) Uani 1 48 d S . .
F F -0.2119(6) 0.0000 0.0000 0.0458(17) Uani 0.50 8 d SP . .
O O -0.2119(6) 0.0000 0.0000 0.0458(17) Uani 0.50 8 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O Mo O 180.0 105 9
O Mo F 90.0 105 .
O Mo F 90.0 9 .
O Mo O 90.0 105 101
O Mo O 90.0 9 101
F Mo O 90.0 . 101
O Mo O 90.0 105 5
O Mo O 90.0 9 5
F Mo O 90.0 . 5
O Mo O 180.0 101 5
O Mo O 90.0 105 97
O Mo O 90.0 9 97
F Mo O 180.0 . 97
O Mo O 90.0 101 97
O Mo O 90.0 5 97
O Mo F 0.0 105 105
O Mo F 180.0 9 105
F Mo F 90.0 . 105
O Mo F 90.0 101 105
O Mo F 90.0 5 105
O Mo F 90.0 97 105
O Mo F 180.0 105 9
O Mo F 0.0 9 9
F Mo F 90.0 . 9
O Mo F 90.0 101 9
O Mo F 90.0 5 9
O Mo F 90.0 97 9
F Mo F 180.0 105 9
O Mo F 90.0 105 101
O Mo F 90.0 9 101
F Mo F 90.0 . 101
O Mo F 0.0 101 101
O Mo F 180.0 5 101
O Mo F 90.0 97 101
F Mo F 90.0 105 101
F Mo F 90.0 9 101
O Mo F 90.0 105 5
O Mo F 90.0 9 5
F Mo F 90.0 . 5
O Mo F 180.0 101 5
O Mo F 0.0 5 5
O Mo F 90.0 97 5
F Mo F 90.0 105 5
F Mo F 90.0 9 5
F Mo F 180.0 101 5
O Mo F 90.0 105 97
O Mo F 90.0 9 97
F Mo F 180.0 . 97
O Mo F 90.0 101 97
O Mo F 90.0 5 97
O Mo F 0.0 97 97
F Mo F 90.0 105 97
F Mo F 90.0 9 97
F Mo F 90.0 101 97
F Mo F 90.0 5 97
O Rb O 49.84(15) 105 101
O Rb O 49.84(15) 105 97
O Rb O 49.84(15) 101 97
O Rb F 0.00(18) 105 105
O Rb F 49.84(15) 101 105
O Rb F 49.84(15) 97 105
O Rb F 49.84(15) 105 101
O Rb F 0.00(18) 101 101
O Rb F 49.84(15) 97 101
F Rb F 49.84(15) 105 101
O Rb F 49.84(15) 105 97
O Rb F 49.84(15) 101 97
O Rb F 0.00(18) 97 97
F Rb F 49.84(15) 105 97
F Rb F 49.84(15) 101 97
O Rb O 167.70(18) 105 177
O Rb O 119.621(11) 101 177
O Rb O 119.621(11) 97 177
F Rb O 167.70(18) 105 177
F Rb O 119.621(11) 101 177
F Rb O 119.621(11) 97 177
O Rb O 119.621(11) 105 149
O Rb O 167.70(18) 101 149
O Rb O 119.621(11) 97 149
F Rb O 119.621(11) 105 149
F Rb O 167.70(18) 101 149
F Rb O 119.621(11) 97 149
O Rb O 69.90(15) 177 149
O Rb O 119.621(11) 105 121
O Rb O 119.621(11) 101 121
O Rb O 167.70(18) 97 121
F Rb O 119.621(11) 105 121
F Rb O 119.621(11) 101 121
F Rb O 167.70(18) 97 121
O Rb O 69.90(15) 177 121
O Rb O 69.90(15) 149 121
O Rb F 167.70(18) 105 177
O Rb F 119.621(11) 101 177
O Rb F 119.621(11) 97 177
F Rb F 167.70(18) 105 177
F Rb F 119.621(11) 101 177
F Rb F 119.621(11) 97 177
O Rb F 0.00(18) 177 177
O Rb F 69.90(15) 149 177
O Rb F 69.90(15) 121 177
O Rb F 119.621(11) 105 149
O Rb F 167.70(18) 101 149
O Rb F 119.621(11) 97 149
F Rb F 119.621(11) 105 149
F Rb F 167.70(18) 101 149
F Rb F 119.621(11) 97 149
O Rb F 69.90(15) 177 149
O Rb F 0.00(18) 149 149
O Rb F 69.90(14) 121 149
F Rb F 69.90(15) 177 149
O Rb F 119.621(11) 105 121
O Rb F 119.621(11) 101 121
O Rb F 167.70(18) 97 121
F Rb F 119.621(11) 105 121
F Rb F 119.621(11) 101 121
F Rb F 167.70(18) 97 121
O Rb F 69.90(15) 177 121
O Rb F 69.90(15) 149 121
O Rb F 0.00(18) 121 121
F Rb F 69.90(15) 177 121
F Rb F 69.90(15) 149 121
O K O 180.0 153_554 57
O K O 90.0 153_554 173_545
O K O 90.0 57 173_545
O K O 90.0 153_554 77
O K O 90.0 57 77
O K O 180.0 173_545 77
O K O 90.0 153_554 97
O K O 90.0 57 97
O K O 90.0 173_545 97
O K O 90.0 77 97
O K O 90.0 153_554 1_655
O K O 90.0 57 1_655
O K O 90.0 173_545 1_655
O K O 90.0 77 1_655
O K O 180.0 97 1_655
O K F 0.0 153_554 153_554
O K F 180.0 57 153_554
O K F 90.0 173_545 153_554
O K F 90.0 77 153_554
O K F 90.0 97 153_554
O K F 90.0 1_655 153_554
O K F 180.0 153_554 57
O K F 0.0 57 57
O K F 90.0 173_545 57
O K F 90.0 77 57
O K F 90.0 97 57
O K F 90.0 1_655 57
F K F 180.0 153_554 57
O K F 90.0 153_554 173_545
O K F 90.0 57 173_545
O K F 0.0 173_545 173_545
O K F 180.0 77 173_545
O K F 90.0 97 173_545
O K F 90.0 1_655 173_545
F K F 90.0 153_554 173_545
F K F 90.0 57 173_545
O K F 90.0 153_554 1_655
O K F 90.0 57 1_655
O K F 90.0 173_545 1_655
O K F 90.0 77 1_655
O K F 180.0 97 1_655
O K F 0.0 1_655 1_655
F K F 90.0 153_554 1_655
F K F 90.0 57 1_655
F K F 90.0 173_545 1_655
O K F 90.0 153_554 97
O K F 90.0 57 97
O K F 90.0 173_545 97
O K F 90.0 77 97
O K F 0.0 97 97
O K F 180.0 1_655 97
F K F 90.0 153_554 97
F K F 90.0 57 97
F K F 90.0 173_545 97
F K F 180.0 1_655 97
O K F 90.0 153_554 77
O K F 90.0 57 77
O K F 180.0 173_545 77
O K F 0.0 77 77
O K F 90.0 97 77
O K F 90.0 1_655 77
F K F 90.0 153_554 77
F K F 90.0 57 77
F K F 180.0 173_545 77
F K F 90.0 1_655 77
F K F 90.0 97 77
Mo F K 180.0 . 1_455
Mo F Rb 96.15(9) . 97
K F Rb 83.85(9) 1_455 97
Mo F Rb 96.15(9) . 121
K F Rb 83.85(9) 1_455 121
Rb F Rb 167.70(18) 97 121
Mo F Rb 96.15(9) . 49_454
K F Rb 83.85(9) 1_455 49_454
Rb F Rb 89.34(2) 97 49_454
Rb F Rb 89.34(2) 121 49_454
Mo F Rb 96.15(9) . 73_445
K F Rb 83.85(9) 1_455 73_445
Rb F Rb 89.34(2) 97 73_445
Rb F Rb 89.34(2) 121 73_445
Rb F Rb 167.70(18) 49_454 73_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo O 1.895(5) 105
Mo O 1.895(5) 9
Mo F 1.895(5) .
Mo O 1.895(5) 101
Mo O 1.895(5) 5
Mo O 1.895(5) 97
Mo F 1.895(5) 105
Mo F 1.895(5) 9
Mo F 1.895(5) 101
Mo F 1.895(5) 5
Mo F 1.895(5) 97
Rb O 3.1793(6) 105
Rb O 3.1793(6) 101
Rb O 3.1793(6) 97
Rb F 3.1793(6) 105
Rb F 3.1793(6) 101
Rb F 3.1793(6) 97
Rb O 3.1793(6) 177
Rb O 3.1793(6) 149
Rb O 3.1793(6) 121
Rb F 3.1793(6) 177
Rb F 3.1793(6) 149
Rb F 3.1793(6) 121
K O 2.576(5) 153_554
K O 2.576(5) 57
K O 2.576(5) 173_545
K O 2.576(5) 77
K O 2.576(5) 97
K O 2.576(5) 1_655
K F 2.576(5) 153_554
K F 2.576(5) 57
K F 2.576(5) 173_545
K F 2.576(5) 1_655
K F 2.576(5) 97
K F 2.576(5) 77
F K 2.576(5) 1_455
F Rb 3.1793(6) 97
F Rb 3.1793(6) 121
F Rb 3.1793(6) 49_454
F Rb 3.1793(6) 73_445
