Organic‒inorganic hybrids assembled by bis(undecatungstophosphate) lanthanates and dinuclear copper(ii)‒oxalate complexes
Cao, Jianfang; Liu, Shuxia; Cao, Ruige; Xie, Linhua; Ren, Yuanhang; Gao, Chaoying; Xu, Lin; Dalton Transactions  (2008) 115–; doi:10.1039/b713275a

data_7003164
_publ_section_title
;
 Organic--inorganic hybrids assembled by bis(undecatungstophosphate)
 lanthanates and dinuclear copper(ii)--oxalate complexes
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              115
_journal_paper_doi               10.1039/b713275a
_journal_year                    2008
_chemical_formula_moiety         'C22 H66 Cu2 K3 N4 O102.50 P2 W22'
_chemical_formula_sum            'C22 H66 Cu2 K3 N4 O102.5 P2 W22'
_chemical_formula_weight         6377.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 99.987(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1688(11)
_cell_length_b                   20.2868(11)
_cell_length_c                   38.630(2)
_cell_measurement_reflns_used    2496
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.88
_cell_measurement_theta_min      2.49
_cell_volume                     11707.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1094
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29356
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    22.114
_exptl_absorpt_correction_T_max  0.112
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    3.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11276
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.755
_refine_diff_density_min         -3.318
_refine_diff_density_rms         0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10351
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                6368
_reflns_number_total             10351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713275a.txt
_cod_data_source_block           compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        11707.3(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C22 H66 Cu2 K3 N4 O102.50 P2 W22'
_cod_database_code               7003164