#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/43/2014365.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014365
loop_
_publ_author_name
'Solodovnikova, Zoya A.'
'Solodovnikov, Sergey F.'
'Zolotova, Evgeniya S.'
_publ_section_title
;
 New triple molybdates Cs₃LiCo₂(MoO₄)₄ and
 Rb₃LiZn₂(MoO₄)₄, filled derivatives of the
 Cs₆Zn₅(MoO₄)₈ type
;
_journal_coeditor_code           IZ1066
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i6
_journal_page_last               i8
_journal_paper_doi               10.1107/S0108270105037121
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Rb3 Li Zn2 (Mo O4)4'
_chemical_formula_moiety         'Li1 Mo4 O16 Rb3 Zn2'
_chemical_formula_sum            'Li Mo4 O16 Rb3 Zn2'
_chemical_formula_weight         1033.95
_chemical_name_systematic
;
 trirubidium lithium dizinc tetrakis(tetraoxomolybdate)
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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                   11.9018(14)
_cell_length_b                   11.9018(14)
_cell_length_c                   11.9018(14)
_cell_measurement_reflns_used    5301
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.51
_cell_measurement_theta_min      2.42
_cell_volume                     1685.9(3)
_computing_cell_refinement       'SMART or APEX2?'
_computing_data_collection       'SMART or APEX2? (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'BS (Ozawa & Kang, 2004)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX CCD diffractometer'
_diffrn_measurement_method       'φ scans, frame data integration'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7827
_diffrn_reflns_theta_full        35.70
_diffrn_reflns_theta_max         35.70
_diffrn_reflns_theta_min         4.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.366
_exptl_absorpt_correction_T_max  0.317
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.254
_refine_ls_abs_structure_details 'Flack (1983), 365 Friedel pairs'
_refine_ls_abs_structure_Flack   0.004(6)
_refine_ls_extinction_coef       0.00099(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0124
_refine_ls_R_factor_gt           0.0114
_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)+(0.0090P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0258
_refine_ls_wR_factor_ref         0.0259
_reflns_number_gt                617
_reflns_number_total             643
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            iz1066.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2014365
_cod_database_fobs_code          2014365
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Rb 0.8750 0.0000 0.2500 0.03614(8) Uani d S 1 . . Rb
Mo 0.392600(10) 0.392600(10) 0.392600(10) 0.01671(5) Uani d S 1 . . Mo
Zn 0.6250 0.5000 0.2500 0.01845(9) Uani d SP 0.666667 . . Zn
Li 0.6250 0.5000 0.2500 0.01845(9) Uani d SP 0.333333 . . Li
O1 0.30910(10) 0.30910(10) 0.30910(10) 0.0284(4) Uani d S 1 . . O
O2 0.52855(9) 0.39715(11) 0.33085(10) 0.0258(2) Uani d . 1 . . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Rb O2 45_544 8_645 130.81(3)
O2 Rb O2 45_544 22 72.12(5)
O2 Rb O2 8_645 22 130.81(3)
O2 Rb O2 45_544 31_554 130.81(3)
O2 Rb O2 8_645 31_554 72.12(5)
O2 Rb O2 22 31_554 130.81(3)
O2 Rb O1 45_544 3_645 167.99(3)
O2 Rb O1 8_645 3_645 53.51(4)
O2 Rb O1 22 3_645 96.74(3)
O2 Rb O1 31_554 3_645 59.95(2)
O2 Rb O1 45_544 15 59.95(2)
O2 Rb O1 8_645 15 167.99(3)
O2 Rb O1 22 15 53.51(4)
O2 Rb O1 31_554 15 96.74(3)
O1 Rb O1 3_645 15 117.33(3)
O2 Rb O1 45_544 37_544 53.51(4)
O2 Rb O1 8_645 37_544 96.74(3)
O2 Rb O1 22 37_544 59.95(2)
O2 Rb O1 31_554 37_544 167.99(3)
O1 Rb O1 3_645 37_544 117.33(3)
O1 Rb O1 15 37_544 94.69(5)
O2 Rb O1 45_544 26_554 96.74(3)
O2 Rb O1 8_645 26_554 59.95(2)
O2 Rb O1 22 26_554 167.99(3)
O2 Rb O1 31_554 26_554 53.51(4)
O1 Rb O1 3_645 26_554 94.69(5)
O1 Rb O1 15 26_554 117.33(3)
O1 Rb O1 37_544 26_554 117.33(3)
O2 Rb O2 45_544 33_544 111.99(2)
O2 Rb O2 8_645 33_544 70.98(2)
O2 Rb O2 22 33_544 59.83(4)
O2 Rb O2 31_554 33_544 117.00(4)
O1 Rb O2 3_645 33_544 57.06(2)
O1 Rb O2 15 33_544 111.79(4)
O1 Rb O2 37_544 33_544 61.41(4)
O1 Rb O2 26_554 33_544 130.63(2)
O2 Rb O2 45_544 11_556 59.83(4)
O2 Rb O2 8_645 11_556 117.00(4)
O2 Rb O2 22 11_556 111.99(2)
O2 Rb O2 31_554 11_556 70.98(2)
O1 Rb O2 3_645 11_556 130.63(2)
O1 Rb O2 15 11_556 61.41(4)
O1 Rb O2 37_544 11_556 111.79(4)
O1 Rb O2 26_554 11_556 57.06(2)
O2 Rb O2 33_544 11_556 170.91(4)
O2 Rb O2 45_544 40_535 117.00(4)
O2 Rb O2 8_645 40_535 111.99(3)
O2 Rb O2 22 40_535 70.98(2)
O2 Rb O2 31_554 40_535 59.83(4)
O1 Rb O2 3_645 40_535 61.41(4)
O1 Rb O2 15 40_535 57.06(2)
O1 Rb O2 37_544 40_535 130.63(2)
O1 Rb O2 26_554 40_535 111.79(4)
O2 Rb O2 33_544 40_535 90.360(3)
O2 Rb O2 11_556 40_535 90.360(3)
O2 Rb O2 45_544 14_654 70.98(2)
O2 Rb O2 8_645 14_654 59.83(4)
O2 Rb O2 22 14_654 117.00(4)
O2 Rb O2 31_554 14_654 111.99(2)
O1 Rb O2 3_645 14_654 111.79(4)
O1 Rb O2 15 14_654 130.63(2)
O1 Rb O2 37_544 14_654 57.06(2)
O1 Rb O2 26_554 14_654 61.41(4)
O2 Rb O2 33_544 14_654 90.360(3)
O2 Rb O2 11_556 14_654 90.360(3)
O2 Rb O2 40_535 14_654 170.91(4)
O1 Mo O2 . 9 107.72(4)
O1 Mo O2 . 5 107.72(4)
O2 Mo O2 9 5 111.17(4)
O1 Mo O2 . . 107.72(4)
O2 Mo O2 9 . 111.17(4)
O2 Mo O2 5 . 111.17(4)
O1 Mo Rb . 30_455 57.080(3)
O2 Mo Rb 9 30_455 50.64(4)
O2 Mo Rb 5 30_455 124.31(4)
O2 Mo Rb . 30_455 124.52(4)
O1 Mo Rb . 34_545 57.080(3)
O2 Mo Rb 9 34_545 124.31(4)
O2 Mo Rb 5 34_545 124.52(4)
O2 Mo Rb . 34_545 50.64(4)
Rb Mo Rb 30_455 34_545 93.266(4)
O1 Mo Rb . 26_554 57.080(3)
O2 Mo Rb 9 26_554 124.52(4)
O2 Mo Rb 5 26_554 50.64(4)
O2 Mo Rb . 26_554 124.31(4)
Rb Mo Rb 30_455 26_554 93.266(4)
Rb Mo Rb 34_545 26_554 93.266(4)
O2 Zn O2 42_545 19_654 107.20(8)
O2 Zn O2 42_545 . 110.62(4)
O2 Zn O2 19_654 . 110.62(4)
O2 Zn O2 42_545 28_455 110.62(4)
O2 Zn O2 19_654 28_455 110.62(4)
O2 Zn O2 . 28_455 107.20(8)
O2 Zn Rb 42_545 34_545 155.06(4)
O2 Zn Rb 19_654 34_545 65.02(4)
O2 Zn Rb . 34_545 56.23(3)
O2 Zn Rb 28_455 34_545 94.09(3)
O2 Zn Rb 42_545 29_545 56.23(3)
O2 Zn Rb 19_654 29_545 94.09(3)
O2 Zn Rb . 29_545 65.02(4)
O2 Zn Rb 28_455 29_545 155.06(4)
Rb Zn Rb 34_545 29_545 99.6
O2 Zn Rb 42_545 33_554 65.02(4)
O2 Zn Rb 19_654 33_554 155.06(4)
O2 Zn Rb . 33_554 94.09(3)
O2 Zn Rb 28_455 33_554 56.23(3)
Rb Zn Rb 34_545 33_554 131.8
Rb Zn Rb 29_545 33_554 99.6
O2 Zn Rb 42_545 6_565 94.09(3)
O2 Zn Rb 19_654 6_565 56.23(3)
O2 Zn Rb . 6_565 155.06(4)
O2 Zn Rb 28_455 6_565 65.02(4)
Rb Zn Rb 34_545 6_565 99.6
Rb Zn Rb 29_545 6_565 131.8
Rb Zn Rb 33_554 6_565 99.6
Mo O1 Rb . 34_545 96.38(4)
Mo O1 Rb . 26_554 96.38(4)
Rb O1 Rb 34_545 26_554 118.781(14)
Mo O1 Rb . 30_455 96.38(4)
Rb O1 Rb 34_545 30_455 118.781(14)
Rb O1 Rb 26_554 30_455 118.781(14)
Mo O2 Zn . . 139.90(8)
Mo O2 Rb . 34_545 102.39(5)
Zn O2 Rb . 34_545 91.72(4)
Mo O2 Rb . 29_545 117.93(5)
Zn O2 Rb . 29_545 83.17(4)
Rb O2 Rb 34_545 29_545 122.16(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rb O2 45_544 3.0307(12) ?
Rb O2 8_645 3.0307(12) ?
Rb O2 22 3.0307(12) ?
Rb O2 31_554 3.0307(12) ?
Rb O1 3_645 3.2339(19) ?
Rb O1 15 3.2339(19) ?
Rb O1 37_544 3.2339(19) ?
Rb O1 26_554 3.2339(19) ?
Rb O2 33_544 3.3270(13) ?
Rb O2 11_556 3.3270(13) ?
Rb O2 40_535 3.3270(13) ?
Rb O2 14_654 3.3270(13) ?
Mo O1 . 1.721(2) ?
Mo O2 9 1.7780(10) ?
Mo O2 5 1.7780(10) ?
Mo O2 . 1.7780(10) ?
Mo Rb 30_455 3.8286(5) ?
Mo Rb 34_545 3.8286(5) ?
Mo Rb 26_554 3.8286(5) ?
Zn O2 42_545 1.9345(12) ?
Zn O2 19_654 1.9345(12) ?
Zn O2 . 1.9345(12) ?
Zn O2 28_455 1.9345(12) ?
Zn Rb 34_545 3.6442(4) ?
Zn Rb 29_545 3.6442(4) ?
Zn Rb 33_554 3.6442(4) ?
Zn Rb 6_565 3.6442(4) ?
O1 Rb 34_545 3.2339(19) ?
O1 Rb 26_554 3.2339(19) ?
O1 Rb 30_455 3.2339(19) ?
O2 Li 26_554 1.9345(12) ?
O2 Zn 26_554 1.9345(12) ?
O2 Rb 34_545 3.0307(12) ?
O2 Rb 29_545 3.3270(13) ?
