New organic‒inorganic hybrid assemblies based on copper(I) ion, bichelate-bridging ligand and Lindqvist-type polyoxometalate
Zhang, Mao-Mao; Hao, Xiu-Li; Xu, Li-Jie; Wang, Yong-Hui; Wang, Xin; Li, Yang-Guang; Journal of Solid State Chemistry 215 (2014) 57–66; doi:10.1016/j.jssc.2014.03.023

data_1562328
_publ_section_title
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 New organic--inorganic hybrid assemblies based on copper(I) ion,
 bichelate-bridging ligand and Lindqvist-type polyoxometalate
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              57
_journal_page_last               66
_journal_paper_doi               10.1016/j.jssc.2014.03.023
_journal_volume                  215
_journal_year                    2014
_chemical_formula_sum            'C48 H42 Cu2 N12 O20 W6'
_chemical_formula_weight         2337.12
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.916(3)
_cell_angle_beta                 107.979(4)
_cell_angle_gamma                98.096(3)
_cell_formula_units_Z            1
_cell_length_a                   10.6226(4)
_cell_length_b                   11.3403(4)
_cell_length_c                   13.0267(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1450.13(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8862
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.649
_exptl_absorpt_correction_T_max  0.1864
_exptl_absorpt_correction_T_min  0.1512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.00014(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0325P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                4139
_reflns_number_total             5089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-215-57.cif
_cod_data_source_block           ly1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1450.13(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562328