New triple molybdates Cs~3~LiCo~2~(MoO~4~)~4~ and Rb~3~LiZn~2~(MoO~4~)~4~, filled derivatives of the Cs~6~Zn~5~(MoO~4~)~8~ type
Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Acta Crystallographica Section C 62 (2006) i6–i8; doi:10.1107/S0108270105037121

data_2014364
_publ_section_title
;
 New triple molybdates Cs~3~LiCo~2~(MoO~4~)~4~ and
 Rb~3~LiZn~2~(MoO~4~)~4~, filled derivatives of the
 Cs~6~Zn~5~(MoO~4~)~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          'Cs3 Li Co2 (Mo O4)4'
_chemical_formula_moiety         'Co2 Cs3 Li1 Mo4 O16'
_chemical_formula_sum            'Co2 Cs3 Li Mo4 O16'
_chemical_formula_weight         1163.34
_chemical_name_systematic
;
tricesium lithium dicobalt 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                   12.2239(2)
_cell_length_b                   12.2239(2)
_cell_length_c                   12.2239(2)
_cell_measurement_reflns_used    2582
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      4.08
_cell_volume                     1826.54(5)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX CCD diffractometer'
_diffrn_measurement_method       '\f 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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8959
_diffrn_reflns_theta_full        35.86
_diffrn_reflns_theta_max         35.86
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.399
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_correction_T_min  0.3942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.609
_refine_ls_abs_structure_details 'Flack (1983), 303 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.002(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0203P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                615
_reflns_number_total             705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1066.cif
_cod_data_source_block           I
_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               2014364
_cod_database_fobs_code          2014364