[5-Bromo-2-(2-(dimethylamino)ethyliminomethyl)phenolato-κ3 N,N′,O]-isothiocyanato-nickel(II), C12H14BrN3NiOS
Huang, Meifen; Chen, Zhizheng; Xu, Jiajun; Wu, Qiong; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 987–989; doi:10.1515/ncrs-2022-0305

data_8107272
_publ_section_title
;
 [5-Bromo-2-(2-(dimethylamino)ethyliminomethyl)phenolato-\k3
 N,N&#x2032;,O]-isothiocyanato-nickel(II), C12H14BrN3NiOS
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              987
_journal_page_last               989
_journal_paper_doi               10.1515/ncrs-2022-0305
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C12 H14 Br N3 Ni O S'
_chemical_formula_sum            'C12 H14 Br N3 Ni O S'
_chemical_formula_weight         386.94
_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   geom
_cell_angle_alpha                90
_cell_angle_beta                 95.564(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0191(5)
_cell_length_b                   10.8476(7)
_cell_length_c                   19.0237(12)
_cell_measurement_temperature    148(2)
_cell_volume                     1441.65(17)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      148(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_number            2914
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_min         2.151
_exptl_absorpt_coefficient_mu    4.256
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             776
_refine_diff_density_max         0.519
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0031(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0456P)^2^+4.4999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2265
_reflns_number_total             2914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0305_suppl.cif
_cod_data_source_block           1
_cod_database_code               8107272
_olex2_refinement_description
;
1. Shared sites
{C8, C8A}
2. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(C8A)
Uanis(C9) = Uanis(C9A)
3. Others
 Sof(C8A)=Sof(H8A1)=Sof(H8A2)=Sof(C9A)=Sof(H9A1)=Sof(H9A2)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C8A(H8A1,H8A2), C9(H9A,H9B), C9A(H9A1,H9A2)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
4.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              44670
_shelx_hkl_checksum              2813
_olex2_submission_special_instructions 'No special instructions were received'