Di-μ~2~-acetato-tetrakis(4-aminopyridine)diaquabis(μ~3~-biphenyl-2,2'-dicarboxylato)tricobalt(II) <i>N</i>,<i>N</i>'-dimethylformamide tetrasolvate
Zhang, Zheng; Zhou, Yi-Li; He, Hong-Yin; Yu, Xing; Acta Crystallographica Section E 63 (2007) m1235–m1236; doi:10.1107/S160053680700983X

data_2213152
_publ_section_title
;Di-\m~2~-acetato-tetrakis(4-aminopyridine)diaquabis(\m~3~-biphenyl-2,2'-dicarboxylato)tricobalt(II)
 <i>N</i>,<i>N</i>'-dimethylformamide tetrasolvate
;
_journal_coeditor_code           BT2269
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1235
_journal_page_last               m1236
_journal_paper_doi               10.1107/S160053680700983X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co3 (C2 H3 O2)2 (C14 H8 O4)2 (C5 H6 N2)4 (H2 O)2], 4C3 H7 N O'
_chemical_formula_moiety         'C52 H50 Co3 N8 O14, 4(C3 H7 N O)'
_chemical_formula_sum            'C64 H78 Co3 N12 O18'
_chemical_formula_weight         1480.17
_chemical_name_systematic
;
Di-\m~2~-acetato-tetrakis(4-aminopyridine)diaquabis(\m~3~-biphenyl-2,2'-
dicarboxylato)tricobalt(II) N,N'-dimethylformamide tetrasolvate
;
_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                 96.571(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2379(17)
_cell_length_b                   11.1660(15)
_cell_length_c                   25.985(4)
_cell_measurement_reflns_used    24864
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.58
_cell_volume                     3527.5(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT and SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0996
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24864
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.9267
_exptl_absorpt_correction_T_min  0.9198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6218
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0554P)^2^+1.7438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                3850
_reflns_number_total             6218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2269.cif
_cod_data_source_block           I
_cod_original_cell_volume        3527.5(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213152
_cod_database_fobs_code          2213152