Bis(4,6-di-tert-butyl-2-{N-[4-(diethylamino)phenyl]carboximidoyl}phenolato)cobalt(II)
Rani, C.Vidya; Mitu, L.; Chakkaravarthi, G.; Rajagopal, G.; IUCrData 2 (2017) x170784–; doi:10.1107/S2414314617007842

data_1546719
_publ_section_title
;
 Bis(4,6-di-tert-butyl-2-{N-[4-(diethylamino)phenyl]carboximidoyl}phenolato)cobalt(II)
;
_journal_coeditor_code           RZ4015
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x170784
_journal_paper_doi               10.1107/S2414314617007842
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Co (C25 H35 N2 O1)2]'
_chemical_formula_moiety         'C50 H70 Co N4 O2'
_chemical_formula_sum            'C50 H70 Co N4 O2'
_chemical_formula_weight         818.03
_chemical_name_systematic
Bis(4,6-di-<i>tert</i>-butyl-2-{<i>N</i>-[4-(diethylamino)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                109.3480(10)
_cell_angle_beta                 96.3500(10)
_cell_angle_gamma                98.881(2)
_cell_formula_units_Z            2
_cell_length_a                   11.94600(10)
_cell_length_b                   13.2180(2)
_cell_length_c                   17.4340(2)
_cell_measurement_reflns_used    8860
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      2.2
_cell_volume                     2527.33(6)
_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
;
SHELXL2016 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0447
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38553
_diffrn_reflns_theta_full        24.317
_diffrn_reflns_theta_max         24.317
_diffrn_reflns_theta_min         1.971
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         8091
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0808P)^2^+0.0839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                5894
_reflns_number_total             8091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz4015sup1.cif
_cod_data_source_block           I
_cod_database_code               1546719
_cod_database_fobs_code          1546719
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.928
_shelx_hkl_checksum              48580
_shelx_res_checksum              22638