A dimeric cobalt(II)‒suberate complex with 3-aminopyridine
Lah, Nina; Leban, Ivan; Acta Crystallographica Section C 62 (2006) m550–m552; doi:10.1107/S0108270106040935

data_2015665
_publ_section_title
;
 A dimeric cobalt(II)--suberate complex with 3-aminopyridine
;
_journal_coeditor_code           SK3064
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m550
_journal_page_last               m552
_journal_paper_doi               10.1107/S0108270106040935
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co2 (C5 H6 N2)4 (C H4 O)2 Cl2 (C8 H12 O4)]'
_chemical_formula_moiety         'C30 H44 Cl2 Co2 N8 O6'
_chemical_formula_sum            'C30 H44 Cl2 Co2 N8 O6'
_chemical_formula_weight         801.49
_chemical_name_systematic
;
 tetrakis(3-aminopyridine)dichloro-bis(methanol)-\m2-suberato-dicobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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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                104.5050(10)
_cell_angle_beta                 106.0520(10)
_cell_angle_gamma                95.8880(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3955(2)
_cell_length_b                   11.2390(3)
_cell_length_c                   11.7463(3)
_cell_measurement_reflns_used    3157
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.00
_cell_volume                     892.73(4)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO AND SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia,1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans at \k=55\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6468
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.12
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_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.7104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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_cod_database_code               2015665
_cod_database_fobs_code          2015665