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_7003160
_publ_section_title
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 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 H59 Cu2 K2 N4 O100 P2 Pr W22'
_chemical_formula_sum            'C22 H59 Cu2 K2 N4 O100 P2 Pr W22'
_chemical_formula_weight         6432.56
_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                 99.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.697(3)
_cell_length_b                   20.431(4)
_cell_length_c                   38.639(8)
_cell_measurement_temperature    293(2)
_cell_volume                     11442(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0935
_diffrn_reflns_av_sigmaI/netI    0.1328
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            54304
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    23.002
_exptl_absorpt_correction_T_max  0.104
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            glaucous
_exptl_crystal_density_diffrn    3.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11328
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.876
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         13075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                8624
_reflns_number_total             13075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713275a.txt
_cod_data_source_block           compound_2
_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_sg_symbol_H-M      C2/c
_cod_database_code               7003160