Assembly of Cu/Ag-quinoxaline-polyoxotungstate hybrids: Influence of Keggin and Wells‒Dawson polyanions on the structure
Chi, Ying-Nan; Cui, Feng-Yun; Lin, Zheng-Guo; Xu, Yan; Ma, Xiao-Yu; Shen, Pan-Pan; Huang, Kun-Lin; Hu, Chang-Wen; Journal of Solid State Chemistry 199 (2013) 230–239; doi:10.1016/j.jssc.2012.12.032

data_1562714
_publ_section_title
;
 Assembly of Cu/Ag-quinoxaline-polyoxotungstate hybrids: Influence of
 Keggin and Wells--Dawson polyanions on the structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              230
_journal_page_last               239
_journal_paper_doi               10.1016/j.jssc.2012.12.032
_journal_volume                  199
_journal_year                    2013
_chemical_formula_sum            'C40 H30 Cu4 N10 O40 Si W12'
_chemical_formula_weight         3779.19
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8680(13)
_cell_length_b                   17.7441(10)
_cell_length_c                   16.8275(10)
_cell_measurement_temperature    296(2)
_cell_volume                     6529.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29723
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    22.434
_exptl_absorpt_correction_T_max  0.0525
_exptl_absorpt_correction_T_min  0.0207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             6712
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.870
_refine_diff_density_min         -2.597
_refine_diff_density_rms         0.383
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.19(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         12447
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+340.9377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                11090
_reflns_number_total             12447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-199-230.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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_sg_symbol_H-M      Pna2(1)
_cod_database_code               1562714