The crystal structure of hexakis(1-ethylimidazole-κ1 N)nickel(II) dichloride – 1-ethylimidazole (1/2), C40H64Cl2NiN16
He, Qingpeng; Liu, Sen; Xue, Zechun; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 847–849; doi:10.1515/ncrs-2021-0113

data_8104731
_publ_section_title
;
 The crystal structure of hexakis(1-ethylimidazole-\k1 N)nickel(II)
 dichloride -- 1-ethylimidazole (1/2), C40H64Cl2NiN16
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              847
_journal_page_last               849
_journal_paper_doi               10.1515/ncrs-2021-0113
_journal_volume                  236
_journal_year                    2021
_chemical_formula_sum            'C40 H64 Cl2 N16 Ni'
_chemical_formula_weight         898.68
_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                 101.773(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2320(9)
_cell_length_b                   16.2902(16)
_cell_length_c                   17.3843(17)
_cell_measurement_reflns_used    4675
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.335
_cell_measurement_theta_min      2.482
_cell_volume                     2282.2(4)
_computing_cell_refinement       'SMART [1]'
_computing_data_collection       'SMART [1]'
_computing_data_reduction        'SMART [1]'
_computing_molecular_graphics    'XP in SHELXTL [2]'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018) [2]'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018) [2]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11230
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.393
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4011
_refine_ls_number_restraints     704
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0519P)^2^+1.2959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3098
_reflns_number_total             4011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0113_suppl.cif
_cod_data_source_block           210312c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104731
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.901