Various Polyoxomolybdate-based Hybrids Induced by pH and Solvents: Structures, Adsorption Activities for Dyes and Bifunctional Electrocatalytic Properties
Wang, Xiuli; Zhang, Shan; Wang, Xiang; Liu, Guo Cheng; Lin, Hongyan; Zhang, Huixiu; Dalton Transactions  (2017) –; doi:10.1039/C7DT03618C

data_7044820
_publ_section_title
;
 Various Polyoxomolybdate-based Hybrids Induced by pH and Solvents:
 Structures, Adsorption Activities for Dyes and Bifunctional
 Electrocatalytic Properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03618C
_journal_year                    2017
_chemical_formula_sum            'C42 H36 Co2 Mo8 N18 O42'
_chemical_formula_weight         2350.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-30 deposited with the CCDC.
2017-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.279(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.611(3)
_cell_length_b                   21.802(3)
_cell_length_c                   20.201(3)
_cell_measurement_reflns_used    2955
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.109
_cell_measurement_theta_min      1.220
_cell_volume                     7349.6(19)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42162
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.109
_diffrn_reflns_theta_max         25.109
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.1102
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_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7841
_reflns_number_total             13013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03618c2.cif
_cod_data_source_block           3
_cod_original_cell_volume        7349.8(18)
_cod_database_code               7044820
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.821
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              90234