The crystal structure of hexakis(1-propylimidazole-κ1 N)copper(II) dichloride, C36H60Cl2CuN12
He, Qingpeng; Liu, Gang; Xue, Zechun; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 799–801; doi:10.1515/ncrs-2021-0087

data_8104716
_publ_section_title
;
 The crystal structure of hexakis(1-propylimidazole-\k1 N)copper(II)
 dichloride, C36H60Cl2CuN12
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              799
_journal_page_last               801
_journal_paper_doi               10.1515/ncrs-2021-0087
_journal_volume                  236
_journal_year                    2021
_chemical_formula_sum            'C36 H60 Cl2 Cu N12'
_chemical_formula_weight         795.40
_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                 99.671(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3112(2)
_cell_length_b                   15.9513(4)
_cell_length_c                   17.1068(4)
_cell_measurement_reflns_used    4156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.22
_cell_measurement_theta_min      5.5300
_cell_volume                     2235.69(9)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8002
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.049
_diffrn_reflns_theta_max         66.049
_diffrn_reflns_theta_min         3.814
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_T_max  0.7315
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0327(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3880
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1023P)^2^+0.5876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1606
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3310
_reflns_number_total             3880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0087_suppl.cif
_cod_data_source_block           He
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104716
_shelx_estimated_absorpt_t_min   0.693
_shelx_estimated_absorpt_t_max   0.731