The first dinuclear cobalt complex bridged by acetylamidate ligands: di-μ-acetylamido-κ^2^<i>O</i>:<i>N</i>;κ^2^<i>N</i>:<i>O</i>-di-μ-hydroxido-κ^4^<i>O</i>:<i>O</i>-bis[bis(pyridine-κ<i>N</i>)cobalt(III)] bis(perchlorate) acetonitrile disolvate
Maass, John S.; Luck, Rudy L.; Zeller, Matthias; Acta Crystallographica Section C 68 (2012) m233–m234; doi:10.1107/S0108270112031964

data_2018563
_publ_section_title
;
 The first dinuclear cobalt complex bridged by acetylamidate ligands:
 di-\m-acetylamido-\k^2^<i>O</i>:<i>N</i>;\k^2^<i>N</i>:<i>O</i>-di-\m-hydroxido-\k^4^<i>O</i>:<i>O</i>-bis[bis(pyridine-\k<i>N</i>)cobalt(III)]
 bis(perchlorate) acetonitrile disolvate
;
_journal_coeditor_code           FG3263
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m233
_journal_page_last               m234
_journal_paper_doi               10.1107/S0108270112031964
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Co2 (C2 H4 N O)2 (OH)2 (C5 H5 N)4] (Cl O4)2, 2C2 H3 N'
_chemical_formula_moiety         'C24 H30 Co2 N6 O4 2+, 2(Cl O4 -), 2(C2 H3 N)'
_chemical_formula_sum            'C28 H36 Cl2 Co2 N8 O12'
_chemical_formula_weight         865.41
_chemical_name_systematic
;
di-\m-acetylamido-\k^2^<i>O</i>:<i>N</i>;\k^2^<i>N</i>:<i>O</i>-
di-\m-hydroxido-\k^4^<i>O</i>:<i>O</i>-bis[bis(pyridine-\k<i>N</i>)cobalt(III)]
bis(perchlorate) acetonitrile disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.1670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6198(7)
_cell_length_b                   10.2440(7)
_cell_length_c                   16.5030(10)
_cell_measurement_reflns_used    4635
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1926
_cell_measurement_theta_min      2.3212
_cell_volume                     1794.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SAINT [or APEX2?] (Bruker, 2009)'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and <i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21140
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         31.88
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+1.1062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                4796
_reflns_number_total             5809
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fg3263.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018563
_cod_database_fobs_code          2018563