Assembly of co-bimb-polyoxotungstate hybrids: from 1D chain to 3D framework influenced by the charge of Keggin anions
Yu, Tingting; Wang, Kun; Ma, Huiyuan; Pang, Haijun; Li, Shaobin; RSC Adv. 4 (2014) 2235–; doi:10.1039/C3RA45456H

data_7239385
_publ_section_title
;
 Assembly of co-bimb-polyoxotungstate hybrids: from 1D chain to 3D
 framework influenced by the charge of Keggin anions
;
_journal_issue                   5
_journal_name_full               'RSC Adv.'
_journal_page_first              2235
_journal_paper_doi               10.1039/C3RA45456H
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C48 H45 B Co2 N16 O42 W12'
_chemical_formula_sum            'C48 H45 B Co2 N16 O42 W12'
_chemical_formula_weight         3852.84
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                91.802(5)
_cell_angle_beta                 103.098(5)
_cell_angle_gamma                112.440(5)
_cell_formula_units_Z            2
_cell_length_a                   13.270(5)
_cell_length_b                   15.060(5)
_cell_length_c                   21.186(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3779(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19648
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.289
_diffrn_reflns_theta_min         0.995
_exptl_absorpt_coefficient_mu    18.706
_exptl_absorpt_correction_T_max  0.016
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.386
_exptl_crystal_description       block
_exptl_crystal_F_000             3430
_refine_diff_density_max         4.034
_refine_diff_density_min         -2.359
_refine_diff_density_rms         0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         13465
_refine_ls_number_restraints     269
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0758P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9245
_reflns_number_total             13465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ra45456h.txt
_cod_data_source_block           ytt
_cod_database_code               7239385
_shelxl_version_number           2013-2
_shelx_res_checksum              86123
_shelx_hkl_checksum              96184