Crystal structure of {6,6'-dibenzoyl-4,4'-di-<i>tert</i>-butyl-2,2'-[(ethane-1,2-diyl)dinitrilobis(phenylmethanylylidene)]diphenolato-κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}nickel(II)
Gupta, Abhishek K.; Butcher, Ray J.; Sil, Anjan; Acta Crystallographica Section E 71 (2015) 1485–1487; doi:10.1107/S2056989015021052

data_2241497
_publ_section_title
;
 Crystal structure of
 {6,6'-dibenzoyl-4,4'-di-<i>tert</i>-butyl-2,2'-[(ethane-1,2-diyl)dinitrilobis(phenylmethanylylidene)]diphenolato-\k^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}nickel(II)
;
_journal_coeditor_code           ZL2639
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1485
_journal_page_last               1487
_journal_paper_doi               10.1107/S2056989015021052
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ni (C50 H46 N2 O4)]'
_chemical_formula_moiety         'C50 H46 N2 Ni O4'
_chemical_formula_sum            'C50 H46 N2 Ni O4'
_chemical_formula_weight         797.60
_chemical_name_systematic
{6,6'-Dibenzoyl-4,4'-di-<i>tert</i>-butyl-2,2'-[(ethane-1,2-diyl)dinitrilobis(phenylmethanylylidene)]diphenolato-\k^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}nickel(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-2014/7
_cell_angle_alpha                100.843(5)
_cell_angle_beta                 100.029(6)
_cell_angle_gamma                99.890(6)
_cell_formula_units_Z            4
_cell_length_a                   12.4401(9)
_cell_length_b                   16.8987(11)
_cell_length_c                   21.5185(12)
_cell_measurement_reflns_used    3725
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.1230
_cell_measurement_theta_min      2.7230
_cell_volume                     4276.1(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31365
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.313
_diffrn_reflns_theta_min         2.724
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.2895
_exptl_crystal_size_mid          0.0979
_exptl_crystal_size_min          0.0208
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.576
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1076
_refine_ls_number_reflns         17306
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0554P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.2076
_reflns_number_gt                9944
_reflns_number_total             17306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2639sup1.cif
_cod_data_source_block           I
_cod_database_code               2241497
_cod_database_fobs_code          2241497
_shelx_hkl_checksum              17355
_shelx_res_checksum              41786