Crystal structure of acetato-μ-N,N'-bis(salicylidene)-3-methyl- 3-aza-1,5-pentanediaminocobalt(III), Co(C~2~H~3~O~2~)(C~21~H~25~N~3~O~2~)
Xu, S.-P.; Liu, C.-H.; Wang, S.-F.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 409–410; doi:

data_8102035
_publ_section_title
;
Crystal structure of acetato-\m-N,N'-bis(salicylidene)-3-methyl-
3-aza-1,5-pentanediaminocobalt(III), Co(C~2~H~3~O~2~)(C~21~H~25~N~3~O~2~)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              409
_journal_page_last               410
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C23 H28 Co N3 O4'
_chemical_formula_weight         469.41
_chemical_name_systematic
acetato-\m-N,N'-bis(salicylidene)-3-methyl-3-aza-1,5-pentanediaminocobalt(III)
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.33
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.400(4)
_cell_length_b                   19.203(5)
_cell_length_c                   12.112(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2184.5(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4208
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.820
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.545
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0657
_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^)+(0.1059P)^2^+7.1872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2020
_reflns_number_gt                3035
_reflns_number_total             3957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1856.cff
_cod_data_source_block           co1
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102035