Spontaneous Resolution of Evans-Showell-Type Polyoxometalates in Constructing Chiral Inorganic-Organic Hybrid Architectures.
An, Haiyan; Wang, Lin; Hu, Ying; Xu, Tieqi; Hou, Yujiao; Inorganic chemistry 55 (2016) 144–153; doi:10.1021/acs.inorgchem.5b01994

data_4346707
_publ_section_title
;
 Spontaneous Resolution of Evans-Showell-Type Polyoxometalates in
 Constructing Chiral Inorganic-Organic Hybrid Architectures.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              144
_journal_page_last               153
_journal_paper_doi               10.1021/acs.inorgchem.5b01994
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C48 H72 Co2 Mo10 N6 O60'
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_space_group_name_Hall           '-P 1'
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_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25.00
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_cell_volume                     4092.9(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
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_diffrn_reflns_Laue_measured_fraction_full 0.959
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
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_diffrn_reflns_point_group_measured_fraction_full 0.959
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_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    1.988
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_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_description       plate
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.690
_refine_diff_density_min         -2.827
_refine_diff_density_rms         0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         14210
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.1171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+396.3654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2955
_refine_ls_wR_factor_ref         0.3046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11351
_reflns_number_total             14210
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1
_cod_database_code               4346707
_shelxl_version_number           2014-3
_shelx_res_checksum              34383
_shelx_hkl_checksum              61433