Syntheses, structures and catalytic properties of organic‒inorganic hybrid materials constructed from Evans−Showell-type polyoxometalates and zinc-organic coordination units
Fei, Fei; An, Haiyan; Xu, Tieqi; Meng, Changgong; RSC Adv.  (2016) –; doi:10.1039/C6RA14894H

data_7226548
_publ_section_title
;
 Syntheses, structures and catalytic properties of organic--inorganic
 hybrid materials constructed from Evans&#x2212;Showell-type
 polyoxometalates and zinc-organic coordination units
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA14894H
_journal_year                    2016
_chemical_formula_sum            'C26 H48 Co2 Mo10 N4 O44 Zn'
_chemical_formula_weight         2263.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-09-10 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.8990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9648(16)
_cell_length_b                   12.2090(10)
_cell_length_c                   26.576(2)
_cell_measurement_reflns_used    31741
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.94
_cell_volume                     5855.6(8)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31741
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         2.936
_exptl_absorpt_coefficient_mu    3.123
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_refine_diff_density_max         0.982
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         13407
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+5.5987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9907
_reflns_number_total             13407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra14894h2.cif
_cod_data_source_block           compound3
_cod_original_cell_volume        5855.6(9)
_cod_database_code               7226548
_shelxl_version_number           2014-3
_shelx_res_checksum              6313