pH-Dependent syntheses of copper‒quinoxaline‒polyoxotungatate hybrids: variable role of Keggin-type polyanion in different pH conditions
Chi, Ying-Nan; Cui, Feng-Yun; Jia, Ai-Rui; Ma, Xiao-Yu; Hu, Chang-Wen; CrystEngComm 14 (2012) 3183–; doi:10.1039/c2ce06327a

data_7207746
_publ_section_title
;
 pH-Dependent syntheses of copper--quinoxaline--polyoxotungatate hybrids:
 variable role of Keggin-type polyanion in different pH conditions
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3183
_journal_paper_doi               10.1039/c2ce06327a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C72 H54 Cu6 N18 O80 P2 W24'
_chemical_formula_weight         7306.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.303(3)
_cell_length_b                   20.303(3)
_cell_length_c                   53.196(11)
_cell_measurement_reflns_used    7449
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.031
_cell_measurement_theta_min      2.236
_cell_volume                     18990(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1527
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26295
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    22.816
_exptl_absorpt_correction_T_max  0.1554
_exptl_absorpt_correction_T_min  0.0580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             19392
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.278
_refine_diff_density_min         -2.694
_refine_diff_density_rms         0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0645P)^2^+480.4415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                2962
_reflns_number_total             4082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06327a.txt
_cod_data_source_block           hcw-11-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        18990(5)
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7207746