Copper-Organic/Octamolybdates: Structures, Bandgap Sizes, and Photocatalytic Activities.
Luo, Lan; Lin, Haisheng; Li, Le; Smirnova, Tatyana I.; Maggard, Paul A.; Inorganic chemistry 53 (2014) 3464–; doi:10.1021/ic402910a

data_4337999
_publ_section_title
;
 Copper-Organic/Octamolybdates: Structures, Bandgap Sizes, and
 Photocatalytic Activities.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3464
_journal_paper_doi               10.1021/ic402910a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C8 H8 Cu2 Mo4 N4 O13'
_chemical_formula_sum            'C8 H8 Cu2 Mo4 N4 O13'
_chemical_formula_weight         879.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.256(3)
_cell_angle_beta                 73.098(3)
_cell_angle_gamma                73.041(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7687(5)
_cell_length_b                   9.8146(5)
_cell_length_c                   10.5982(5)
_cell_measurement_reflns_used    7627
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      2.28
_cell_volume                     927.07(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42369
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    4.953
_exptl_absorpt_correction_T_max  0.8300
_exptl_absorpt_correction_T_min  0.5600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.112
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                3564
_reflns_number_total             5158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402910a_si_002.cif
_cod_data_source_block           x08179_tr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4337999.cif.
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337999