Polynuclear complexes of main group and transition metals with polyaminopolycarboxylate and polyoxometalate.
Zhang, Chun-Hua; Chen, Ya-Guang; Tang, Qun; Liu, Shu-Xia; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9971–9978; doi:10.1039/c2dt12508k

data_7019676
_publ_section_title
;
 Polynuclear complexes of main group and transition metals with
 polyaminopolycarboxylate and polyoxometalate.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9971
_journal_page_last               9978
_journal_paper_doi               10.1039/c2dt12508k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C28 H64 Cu3 N6 Na2 O76 Si W12'
_chemical_formula_weight         4171.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_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                 121.783(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.752(5)
_cell_length_b                   11.4043(14)
_cell_length_c                   24.425(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     8465.4(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'w/ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       42
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_diffrn_reflns_number            22823
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_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.116
_exptl_absorpt_correction_T_max  0.214
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7572.0
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7418
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_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+1749.3680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2356
_reflns_number_gt                5319
_reflns_number_total             7518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12508k.txt
_cod_data_source_block           Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monclinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8465.3(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7019676