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_7207747
_publ_section_title
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 pH-Dependent syntheses of copper--quinoxaline--polyoxotungatate hybrids:
 variable role of Keggin-type polyanion in different pH conditions
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_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            'C40 H32 Cu3 N10 O41 P W12'
_chemical_formula_weight         3736.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   16.9679(11)
_cell_length_b                   18.5233(12)
_cell_length_c                   21.4289(15)
_cell_measurement_reflns_used    7530
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.123
_cell_measurement_theta_min      2.509
_cell_volume                     6735.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29763
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    21.449
_exptl_absorpt_correction_T_max  0.1828
_exptl_absorpt_correction_T_min  0.0425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             6640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.574
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.370
_refine_ls_extinction_coef       0.000324(17)
_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   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         6983
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+144.9472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                6159
_reflns_number_total             6983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06327a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      Pccn
_cod_database_code               7207747