Assembling the Cage-Based Metal-Organic Network from a Cubic Metalloligand
Ai-Ling Cheng; Na Liu; Jian-Yong Zhang; En-Qing Gao; Inorganic Chemistry 46 (2007) 1034–1035; doi:10.1021/ic061943l

data_4307474
_publ_contact_author_address
;Shanghai Key Laboratory of Green Chemistry and Chemical Processes,
Department of Chemistry,
East China Normal University, 
Shanghai 200062, P. R. China
;
_publ_contact_author_email       eqgao@chem.ecnu.edu.cn
_publ_contact_author_fax         +86-21-62233424
_publ_contact_author_name        'En-Qing Gao'
_publ_contact_author_phone       +86-21-62233404
_publ_section_title
;
Assembling the Cage-Based Metal-Organic Network from a Cubic Metalloligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1034
_journal_page_last               1035
_journal_paper_doi               10.1021/ic061943l
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C130 H270 Co8 N52 Ni7 O93'
_chemical_formula_weight         4932.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.441(3)
_cell_angle_beta                 98.555(4)
_cell_angle_gamma                112.615(4)
_cell_formula_units_Z            2
_cell_length_a                   18.057(4)
_cell_length_b                   18.204(4)
_cell_length_c                   19.226(4)
_cell_measurement_reflns_used    930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.651
_cell_measurement_theta_min      2.242
_cell_volume                     5058.2(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0000
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17571
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        3.60
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.8744
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2570
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         17571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0690
_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^)+(0.0843P)^2^+0.1203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                9800
_reflns_number_total             17571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061943lsi20061011_044427.cif
_cod_data_source_block           Gao
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        5058(2)
_cod_database_code               4307474