Bis{3,5-di-<i>tert</i>-butyl-<i>N</i>-[(4-dimethylamino)phenyl]salicylaldiminato}cobalt(II)
Rani, C. Vidya; Mitu, L.; Chakkaravarthi, G.; Rajagopal, G.; IUCrData 2 (2017) x170525–; doi:10.1107/S2414314617005259

data_1546727
_publ_section_title
;
 Bis{3,5-di-<i>tert</i>-butyl-<i>N</i>-[(4-dimethylamino)phenyl]salicylaldiminato}cobalt(II)
;
_journal_coeditor_code           RZ4012
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170525
_journal_paper_doi               10.1107/S2414314617005259
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Co (C23 H31 N2 O)2]'
_chemical_formula_moiety         'C46 H62 Co N4 O2'
_chemical_formula_sum            'C46 H62 Co N4 O2'
_chemical_formula_weight         761.92
_chemical_name_common
Bis{<i>N</i>-[(4-dimethylamino)phenyl]-3,5-di-<i>tert</i>-butylsalicylaldiminato}cobalt(II)
_chemical_name_systematic
;
Bis(2,4-di-<i>tert</i>-butyl-6-{<i>N</i>-[4-(dimethylamino)phenyl]\
carboximidoyl}phenolato)cobalt(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                111.7560(10)
_cell_angle_beta                 96.694(2)
_cell_angle_gamma                98.2930(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5598(3)
_cell_length_b                   13.3787(4)
_cell_length_c                   17.3035(5)
_cell_measurement_reflns_used    5165
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.4
_cell_volume                     2417.01(12)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
<i>SHELXL2016/4</i> (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/4</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41823
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.081
_diffrn_reflns_theta_min         2.020
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_description       block
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9288
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0983P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1750
_reflns_number_gt                6088
_reflns_number_total             9288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz4012sup1.cif
_cod_data_source_block           I
_cod_database_code               1546727
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.905
_shelx_hkl_checksum              75581
_shelx_res_checksum              76562
_cod_database_fobs_code 1546727