A Novel Organic-Inorganic Hybrid Based on an 8-Electron-Reduced Keggin Polymolybdate Capped by Tetrahedral, Trigonal Bipyramidal, and Octahedral Zinc: Synthesis and Crystal Structure of (CH3NH3)(H2bipy)[Zn4(bipy)3(H2O)2MoV8MoVI4O36(PO4)].4H2O
Chong Lei; Jiang-Gao Mao; Yan-Qiong Sun; Jun-Ling Song; Inorganic Chemistry 43 (2004) 1964–1968; doi:10.1021/ic035290+

data_4327370
_publ_section_title
;
 A Novel Organic-Inorganic Hybrid Based on an 8-Electron-Reduced Keggin
 Polymolybdate Capped by Tetrahedral, Trigonal Bipyramidal, and Octahedral
 Zinc: Synthesis and Crystal Structure of
 (CH3NH3)(H2bipy)[Zn4(bipy)3(H2O)2MoV8MoVI4O36(PO4)].4H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1964
_journal_page_last               1968
_journal_paper_doi               10.1021/ic035290+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C41 H52 Mo12 N9 O46 P Zn4'
_chemical_formula_weight         2850.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.4100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3032(2)
_cell_length_b                   17.8113(3)
_cell_length_c                   23.4597(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6935.58(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens Smart CCD '
_diffrn_measurement_method       'narrow frame method '
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22229
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    3.577
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.730
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.000
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         12126
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0586
_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/[\s^2^(Fo^2^)+(0.0000P)^2^+126.7583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                9682
_reflns_number_total             12126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0352902Bsi20040109_033947.cif
_cod_data_source_block           lcznmo
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclinc' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        6935.58(18)
_cod_database_code               4327370