Structure and bifunctional electrocatalytic activity of a novel 3D framework based on dimeric monocopper-substituted polyoxoanions as ten-connected linkages
Li, Shaobin; Zhu, Wei; Ma, Huiyuan; Pang, Haijun; Liu, Heng; Yu, Tingting; RSC Advances 3 (2013) 9770–; doi:10.1039/c3ra00018d

data_7238871
_publ_section_title
;
 Structure and bifunctional electrocatalytic activity of a novel 3D
 framework based on dimeric monocopper-substituted polyoxoanions as
 ten-connected linkages
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              9770
_journal_paper_doi               10.1039/c3ra00018d
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C18 H108 Cu7 N18 O96 P2 W22'
_chemical_formula_weight         6664.59
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 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                 97.455(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.946(3)
_cell_length_b                   19.663(4)
_cell_length_c                   16.913(3)
_cell_measurement_temperature    273(2)
_cell_volume                     5917.7(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18974
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    22.644
_exptl_absorpt_correction_T_max  0.042
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    3.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5870.0
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         5.793
_refine_diff_density_min         -2.594
_refine_diff_density_rms         0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5489
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0828P)^2^+374.5343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                3600
_reflns_number_total             5524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra00018d.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7238871