Dichloridotetrakis(3-methoxyaniline)nickel(II)
Mukda, Benjamin A.; Dickie, Diane A.; Turnbull, Mark M.; IUCrData 9 (2024) x240776–; doi:10.1107/S2414314624007764

data_1572358
_publ_section_title
;
 Dichloridotetrakis(3-methoxyaniline)nickel(II)
;
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x240776
_journal_paper_doi               10.1107/S2414314624007764
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Ni Cl2 (C7 H9 N1 O1)4]'
_chemical_formula_moiety         'C28 H36 Cl2 N4 Ni O4'
_chemical_formula_sum            'C28 H36 Cl2 N4 Ni O4'
_chemical_formula_weight         622.22
_chemical_name_systematic
;
Dichloridotetrakis(3-methoxyaniline)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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                67.9946(13)
_cell_angle_beta                 67.3255(14)
_cell_angle_gamma                65.8759(14)
_cell_formula_units_Z            2
_cell_length_a                   11.4514(5)
_cell_length_b                   12.1629(5)
_cell_length_c                   12.6920(5)
_cell_measurement_reflns_used    5693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.93
_cell_volume                     1438.34(11)
_computing_cell_refinement
;
SAINT (Bruker, 2022)
;
_computing_data_collection
;
APEX4 v2022.10-1 (Bruker, 2022)
;
_computing_data_reduction
;
SAINT (Bruker, 2022)
;
_computing_molecular_graphics    'XP (Bruker, 2008)'
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2014</i> (Sheldrick 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0755
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         2.026
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.4355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                4852
_reflns_number_total             7138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4076.cif
_cod_data_source_block           I
_cod_database_code               1572358
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              97193
_shelx_res_checksum              9917