Crystal structure of bis{4-bromo-2-[(carbamimidamidoimino)methyl]phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}cobalt(III) nitrate dimethylformamide monosolvate
Buvaylo, Elena A.; Kasyanova, Katerina A.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Acta Crystallographica Section E 72 (2016) 907–911; doi:10.1107/S2056989016008690

data_2241702
_publ_section_title
;
 Crystal structure of
 bis{4-bromo-2-[(carbamimidamidoimino)methyl]phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}cobalt(III)
 nitrate dimethylformamide monosolvate
;
_journal_coeditor_code           HG5475
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              907
_journal_page_last               911
_journal_paper_doi               10.1107/S2056989016008690
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co (C8 H8 Br N4 O)2] N O3, C3 H7 N O'
_chemical_formula_moiety         'C16 H16 Br2 Co N8 O2 +, N O3 -, C3 H7 N O'
_chemical_formula_sum            'C19 H23 Br2 Co N10 O6'
_chemical_formula_weight         706.22
_chemical_name_systematic
;Bis{4-bromo-2-[(carbamimidamidoimino)methyl]phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}cobalt(III) nitrate dimethylformamide
monosolvate
;
_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   mixed
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.302(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5778(3)
_cell_length_b                   9.9492(3)
_cell_length_c                   19.0240(4)
_cell_measurement_reflns_used    8612
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      2.441
_cell_volume                     2542.99(11)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35245
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         30.998
_diffrn_reflns_theta_min         2.547
_exptl_absorpt_coefficient_mu    3.875
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Agilent, 2014),
analytical numeric absorption correction (Clark & Reid, 1995)]
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.675
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         8094
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+1.1125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                6450
_reflns_number_total             8094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5475sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241702
_cod_database_fobs_code          2241702
_shelx_hkl_checksum              67853
_shelx_res_checksum              88445