Mirror-plane disorder in a nickel chloride Schiff base complex: a suitable case study for crystallographic instruction
Chang, Hsuan; Chen, Wen-Ching; Shen, Jiun-Shian; Ong, Tiow-Gan; Wang, Vincent C.-C.; Yap, Glenn P. A.; Acta Crystallographica Section C Structural Chemistry 78 (2022) –; doi:10.1107/S2053229622000973

data_2022534
_publ_section_title
;
 Mirror-plane disorder in a nickel chloride Schiff base complex: a
 suitable case study for crystallographic instruction
;
_journal_coeditor_code           ZO3017
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229622000973
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Ni Cl (C11 H19 N4 O2)]'
_chemical_formula_moiety         'C11 H19 Cl N4 Ni O2'
_chemical_formula_sum            'C11 H19 Cl N4 Ni O2'
_chemical_formula_weight         333.46
_chemical_name_systematic
'Chlorido(3,9-dimethylundeca-3,8-diene-2,10-dione 10-oxime 2-oximato-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3402(14)
_cell_length_b                   14.2577(12)
_cell_length_c                   13.1777(13)
_cell_measurement_reflns_used    7235
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.54
_cell_volume                     2694.3(4)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56076
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.172
_diffrn_reflns_theta_min         2.539
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1558
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0210P)^2^+11.8731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                1256
_reflns_number_total             1558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3017sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2022534
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.952
_shelx_hkl_checksum              2896
_shelx_res_checksum              28893
_cod_database_fobs_code 2022534