Crystal structure of azido(2-bromo-4-chloro-6-((2-diethylaminoethylimino) methyl)phenolato)(2-bromo-4-chloro-6-((2-diethylhydrogenaminoethylimino) methyl)phenolato)cobalt(III) nitrate, [Co(C~13~H~17~BrClN~2~O)(C~13~H~18~BrClN~2~O)(N~3~)][NO~3~]
Peng, San-Jun; Wu, Dao-Xin; Song, Liu-Bin; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 427–429; doi:

data_8102208
_publ_section_title
;
Crystal structure of azido(2-bromo-4-chloro-6-((2-diethylaminoethylimino)
methyl)phenolato)(2-bromo-4-chloro-6-((2-diethylhydrogenaminoethylimino)
methyl)phenolato)cobalt(III) nitrate, 
[Co(C~13~H~17~BrClN~2~O)(C~13~H~18~BrClN~2~O)(N~3~)][NO~3~]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              427
_journal_page_last               429
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     '[Co(C13H17BrClN2O)(C13H18BrClN2O)(N3)][NO3]'
_chemical_formula_sum            'C26 H35 Br2 Cl2 Co N8 O5'
_chemical_formula_weight         829.27
_chemical_name_systematic
; 
azido-(2-bromo-4-chloro-6-((2-diethylaminoethylimino)methyl)phenolato)-
(2-bromo-4-chloro-6-((2-diethylhdrogenaminoethylimino)methyl)phenolato)-
cobalt(III) nitrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.3314(12)
_cell_length_b                   19.3918(16)
_cell_length_c                   25.521(2)
_cell_measurement_reflns_used    3565
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.3
_cell_volume                     7092.6(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       omega
_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  0.1382
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57603
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.933
_exptl_absorpt_correction_T_max  0.5047
_exptl_absorpt_correction_T_min  0.4537
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         8045
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1741
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0836P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                3385
_reflns_number_total             8045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2135.cff
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               8102208