Two Dawson-Templated Three-Dimensional Metal-Organic Frameworks Based on Oxalate-Bridged Binuclear Cobalt(II)/Nickel(II) SBUs and Bpy Linkers
Xinyu Zhao; Dadong Liang; Shuxia Liu; Chunyan Sun; Ruige Cao; Chaoying Gao; Yuanhang Ren; Zhongmin Su; Inorganic Chemistry 47 (2008) 7133–7138; doi:10.1021/ic800131r

data_4305263
_publ_section_title
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Two Dawson-Templated Three-Dimensional Metal-Organic Frameworks Based on
Oxalate-Bridged Binuclear Cobalt(II)/Nickel(II) SBUs and Bpy Linkers
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7133
_journal_page_last               7138
_journal_paper_doi               10.1021/ic800131r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C52 H52 N10 Ni2 O70 P2 W18'
_chemical_formula_weight         5425.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 110.5410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.0721(9)
_cell_length_b                   24.7694(14)
_cell_length_c                   15.1707(9)
_cell_measurement_reflns_used    4642
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.19
_cell_volume                     5303.5(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29424
_diffrn_reflns_theta_full        26.15
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    19.906
_exptl_absorpt_correction_T_max  0.137
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            cyan
_exptl_crystal_density_diffrn    3.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             4824
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.846
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         10810
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0523P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                7023
_reflns_number_total             10810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800131r-file003_2.cif
_cod_data_source_block           NiPW
_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 
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_cod_database_code               4305263