Two Elongated Octahedral Coordination Cages Constructed by M4-TC4A Secondary Building Units (M = Co(II) and Fe(II)) and 2,2'-Bipyridine-4,4'-dicarboxylic Acids.
Tan, Huaqiao; Du, Shangchao; Bi, Yanfeng; Liao, Wuping; Inorganic chemistry 53 (2014) 7083–7085; doi:10.1021/ic501012e

data_4340352
_publ_contact_author             'Prof Dr Wuping Liao'
_publ_section_title
;
 Two Elongated Octahedral Coordination Cages Constructed by M4-TC4A
 Secondary Building Units (M = Co(II) and Fe(II)) and
 2,2'-Bipyridine-4,4'-dicarboxylic Acids.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7083
_journal_page_last               7085
_journal_paper_doi               10.1021/ic501012e
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C336 H312 Cl2 Fe24 N16 O72 S28'
_chemical_formula_sum            'C336 H312 Cl2 Fe24 N16 O72 S28'
_chemical_formula_weight         8035.00
_chemical_name_common
'{[Fe4(C40H44S4O4)(Cl)]2[Fe4(C40H44S4O4)(SO4)]4(C12H6O4N2)8} 2-'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 108.367(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.879(2)
_cell_length_b                   36.385(3)
_cell_length_c                   45.373(4)
_cell_measurement_reflns_used    20174
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      0.67
_cell_volume                     49948(7)
_computing_cell_refinement       'Bruker SAINT'
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scan'
_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  0.1251
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            122099
_diffrn_reflns_theta_full        15.00
_diffrn_reflns_theta_max         15.00
_diffrn_reflns_theta_min         0.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.8147
_exptl_absorpt_correction_T_min  0.5408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16488
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
P. van der Sluis and A. L. Spek, Acta Crystallogr., 1990, A46, 194.
;
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3810
_refine_ls_number_reflns         20174
_refine_ls_number_restraints     2055
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0888
_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^)+(0.1906P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2382
_refine_ls_wR_factor_ref         0.2612
_reflns_number_gt                13025
_reflns_number_total             20174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501012e_si_003.cif
_cod_data_source_block           CIAC-113
_cod_depositor_comments
'Adding full bibliography for 4340352--4340353.cif.'
_cod_original_cell_volume        49947(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4340352