Crystal structure of (2-{[(8-aminonaphthalen-1-yl)imino]methyl}-4,6-di-<i>tert</i>-butylphenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>)bromidonickel(II)
O'Brien, Patrick; Zeller, Matthias; Lee, Wei-Tsung; Acta Crystallographica Section E 74 (2018) 469–473; doi:10.1107/S2056989018003651

data_2243639
_publ_section_title
;
 Crystal structure of
 (2-{[(8-aminonaphthalen-1-yl)imino]methyl}-4,6-di-<i>tert</i>-butylphenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>)bromidonickel(II)
;
_journal_coeditor_code           WM5439
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              469
_journal_page_last               473
_journal_paper_doi               10.1107/S2056989018003651
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ni Br (C25 H29 N2 O)]'
_chemical_formula_moiety         'C25 H29 Br N2 Ni O'
_chemical_formula_sum            'C25 H29 Br N2 Ni O'
_chemical_formula_weight         512.12
_chemical_name_systematic
(2-{[(8-Aminonaphthalen-1-yl)imino]methyl}-4,6-di-<i>tert</i>-butylphenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>)bromidonickel(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 98.0315(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7626(3)
_cell_length_b                   10.9008(4)
_cell_length_c                   22.0679(7)
_cell_measurement_reflns_used    11680
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.073
_cell_measurement_theta_min      2.107
_cell_volume                     2325.43(13)
_computing_cell_refinement
;
HKL3000 (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
HKL3000 (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015) and
shelXle (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11680
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.073
_diffrn_reflns_theta_min         2.107
_exptl_absorpt_coefficient_mu    2.571
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5755
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0631P)^2^+4.3983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                4738
_reflns_number_total             5755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5439sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243639
_shelx_estimated_absorpt_t_min   0.332
_shelx_estimated_absorpt_t_max   0.748
_shelx_hkl_checksum              74339
_shelx_res_checksum              59217
_cod_database_fobs_code 2243639