#------------------------------------------------------------------------------
#$Date: 2022-04-04 10:29:32 +0300 (Mon, 04 Apr 2022) $
#$Revision: 274299 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/49/8104999.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8104999
loop_
_publ_author_name
'Cheng, Miao'
'Cheng, Shuang'
_publ_section_title
;
 The crystal structure of hexakis(1-isopropyl-1H-imidazole-κ1N)copper(II)
 dichloride, C36H58Cl2CuN12
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              11
_journal_page_last               13
_journal_paper_doi               10.1515/ncrs-2019-0432
_journal_volume                  235
_journal_year                    2019
_chemical_formula_sum            'C36 H58 Cl2 Cu N12'
_chemical_formula_weight         793.38
_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                 101.629(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1490(8)
_cell_length_b                   17.0301(15)
_cell_length_c                   16.8649(14)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.259
_cell_measurement_theta_min      2.552
_cell_volume                     2292.4(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  0.0331
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11331
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         2.691
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.8950
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4033
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0419
_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/[σ²(Fo²)+(0.0523P)²+1.0679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2846
_reflns_number_total             4033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0432_suppl.cif
_cod_data_source_block           cheng
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104999
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.895
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.000000 0.500000 0.500000 0.04109(17) Uani 1 2 d S . P . .
N1 N 1.1122(3) 0.40773(12) 0.45637(13) 0.0382(5) Uani 1 1 d . . . . .
N2 N 1.2519(3) 0.29984(13) 0.44242(14) 0.0471(6) Uani 1 1 d . . . . .
N3 N 1.1256(3) 0.57126(12) 0.43537(13) 0.0379(5) Uani 1 1 d . . . . .
N4 N 1.1845(4) 0.66314(15) 0.35461(18) 0.0675(8) Uani 1 1 d . . . . .
N5 N 0.7534(3) 0.48437(14) 0.37788(16) 0.0541(6) Uani 1 1 d . U . . .
N6 N 0.5542(3) 0.47905(14) 0.26673(15) 0.0524(6) Uani 1 1 d . . . . .
Cl1 Cl 0.32382(9) 0.23645(4) 0.19130(5) 0.0532(2) Uani 1 1 d . . . . .
C1 C 1.1986(4) 0.34863(16) 0.49401(17) 0.0458(7) Uani 1 1 d . . . . .
H1 H 1.220101 0.341630 0.549838 0.055 Uiso 1 1 calc R U . . .
C2 C 1.1121(4) 0.39567(16) 0.37589(16) 0.0430(7) Uani 1 1 d . . . . .
H2 H 1.060561 0.428227 0.333924 0.052 Uiso 1 1 calc R U . . .
C3 C 1.1975(4) 0.32984(17) 0.36664(17) 0.0479(7) Uani 1 1 d . . . . .
H3 H 1.215909 0.308926 0.318234 0.057 Uiso 1 1 calc R U . . .
C4 C 1.3401(4) 0.22448(17) 0.4658(2) 0.0628(9) Uani 1 1 d . . . . .
H4 H 1.368161 0.222248 0.525018 0.075 Uiso 1 1 calc R U . . .
C5 C 1.4997(5) 0.2206(2) 0.4357(3) 0.0882(13) Uani 1 1 d . . . . .
H5A H 1.475583 0.222169 0.377590 0.132 Uiso 1 1 calc R U . . .
H5B H 1.557150 0.172660 0.453732 0.132 Uiso 1 1 calc R U . . .
H5C H 1.569132 0.264530 0.456348 0.132 Uiso 1 1 calc R U . . .
C6 C 1.2233(6) 0.1580(2) 0.4369(4) 0.126(2) Uani 1 1 d . . . . .
H6A H 1.196200 0.157973 0.378804 0.188 Uiso 1 1 calc R U . . .
H6B H 1.122609 0.164196 0.457590 0.188 Uiso 1 1 calc R U . . .
H6C H 1.276170 0.109256 0.455789 0.188 Uiso 1 1 calc R U . . .
C7 C 1.0658(4) 0.62744(18) 0.38461(19) 0.0553(8) Uani 1 1 d . . . . .
H7 H 0.952967 0.640757 0.371147 0.066 Uiso 1 1 calc R U . . .
C8 C 1.2944(4) 0.57080(18) 0.43694(18) 0.0499(7) Uani 1 1 d . . . . .
H8 H 1.371361 0.536461 0.467047 0.060 Uiso 1 1 calc R U . . .
C9 C 1.3312(4) 0.62759(19) 0.3883(2) 0.0618(9) Uani 1 1 d . . . . .
H9 H 1.437019 0.640234 0.379357 0.074 Uiso 1 1 calc R U . . .
C10 C 1.1586(8) 0.7298(2) 0.2958(3) 0.128(2) Uani 1 1 d . . . . .
H10 H 1.036138 0.726878 0.281302 0.154 Uiso 1 1 calc R U . . .
C11 C 1.1902(6) 0.7117(3) 0.2199(3) 0.1009(15) Uani 1 1 d . . . . .
H11A H 1.223458 0.750948 0.188120 0.121 Uiso 1 1 calc R U . . .
H11B H 1.178097 0.660355 0.200823 0.121 Uiso 1 1 calc R U . . .
C12 C 1.1694(7) 0.8027(2) 0.3353(3) 0.1176(19) Uani 1 1 d . . . . .
H12A H 1.283925 0.813055 0.360281 0.176 Uiso 1 1 calc R U . . .
H12B H 1.102237 0.801669 0.375968 0.176 Uiso 1 1 calc R U . . .
H12C H 1.129315 0.843194 0.296642 0.176 Uiso 1 1 calc R U . . .
C13 C 0.6668(4) 0.52378(18) 0.3171(2) 0.0546(8) Uani 1 1 d . U . . .
H13 H 0.681125 0.577199 0.309319 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6929(4) 0.40928(18) 0.36523(19) 0.0548(8) Uani 1 1 d . . . . .
H14 H 0.730787 0.366883 0.398701 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5720(4) 0.40487(17) 0.29829(19) 0.0538(8) Uani 1 1 d . . . . .
H15 H 0.512399 0.360334 0.277572 0.065 Uiso 1 1 calc R U . . .
C16 C 0.4399(5) 0.5047(2) 0.1929(2) 0.0698(10) Uani 1 1 d . . . . .
H16 H 0.448218 0.561958 0.189938 0.084 Uiso 1 1 calc R U . . .
C17 C 0.4935(7) 0.4708(3) 0.1191(2) 0.1114(17) Uani 1 1 d . . . . .
H17A H 0.607440 0.485551 0.119501 0.167 Uiso 1 1 calc R U . . .
H17B H 0.422240 0.490893 0.070985 0.167 Uiso 1 1 calc R U . . .
H17C H 0.484938 0.414637 0.119878 0.167 Uiso 1 1 calc R U . . .
C18 C 0.2604(5) 0.4849(3) 0.1955(3) 0.1006(15) Uani 1 1 d . . . . .
H18A H 0.245079 0.428992 0.191610 0.151 Uiso 1 1 calc R U . . .
H18B H 0.187012 0.509791 0.150907 0.151 Uiso 1 1 calc R U . . .
H18C H 0.235079 0.503176 0.245469 0.151 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N1 180.0 3_766 .
N1 Cu1 N3 87.46(8) 3_766 3_766
N1 Cu1 N3 92.54(8) . 3_766
N1 Cu1 N3 92.54(8) 3_766 .
N1 Cu1 N3 87.46(8) . .
N3 Cu1 N3 180.0 3_766 .
N1 Cu1 N5 91.94(8) 3_766 .
N1 Cu1 N5 88.06(8) . .
N3 Cu1 N5 88.36(8) 3_766 .
N3 Cu1 N5 91.64(8) . .
C1 N1 C2 104.9(2) . .
C1 N1 Cu1 130.82(18) . .
C2 N1 Cu1 124.32(17) . .
C1 N2 C3 106.9(2) . .
C1 N2 C4 124.6(2) . .
C3 N2 C4 128.3(2) . .
C7 N3 C8 104.8(2) . .
C7 N3 Cu1 128.6(2) . .
C8 N3 Cu1 126.59(18) . .
C7 N4 C9 106.5(3) . .
C7 N4 C10 125.9(3) . .
C9 N4 C10 127.6(3) . .
C13 N5 C14 103.7(3) . .
C13 N5 Cu1 141.5(2) . .
C14 N5 Cu1 114.7(2) . .
C13 N6 C15 105.7(3) . .
C13 N6 C16 127.0(3) . .
C15 N6 C16 127.3(3) . .
N1 C1 N2 111.9(2) . .
N1 C1 H1 124.0 . .
N2 C1 H1 124.0 . .
C3 C2 N1 110.0(2) . .
C3 C2 H2 125.0 . .
N1 C2 H2 125.0 . .
C2 C3 N2 106.3(2) . .
C2 C3 H3 126.8 . .
N2 C3 H3 126.8 . .
N2 C4 C5 110.9(3) . .
N2 C4 C6 109.0(3) . .
C5 C4 C6 113.4(3) . .
N2 C4 H4 107.8 . .
C5 C4 H4 107.8 . .
C6 C4 H4 107.8 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 N4 112.4(3) . .
N3 C7 H7 123.8 . .
N4 C7 H7 123.8 . .
C9 C8 N3 109.4(3) . .
C9 C8 H8 125.3 . .
N3 C8 H8 125.3 . .
C8 C9 N4 106.9(3) . .
C8 C9 H9 126.6 . .
N4 C9 H9 126.6 . .
C11 C10 C12 128.9(4) . .
C11 C10 N4 114.5(3) . .
C12 C10 N4 111.7(4) . .
C11 C10 H10 97.3 . .
C12 C10 H10 97.3 . .
N4 C10 H10 97.3 . .
C10 C11 H11A 120.0 . .
C10 C11 H11B 120.0 . .
H11A C11 H11B 120.0 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N5 C13 N6 113.2(3) . .
N5 C13 H13 123.4 . .
N6 C13 H13 123.4 . .
C15 C14 N5 111.3(3) . .
C15 C14 H14 124.4 . .
N5 C14 H14 124.4 . .
C14 C15 N6 106.1(3) . .
C14 C15 H15 126.9 . .
N6 C15 H15 126.9 . .
N6 C16 C18 111.3(3) . .
N6 C16 C17 110.3(3) . .
C18 C16 C17 112.3(4) . .
N6 C16 H16 107.6 . .
C18 C16 H16 107.6 . .
C17 C16 H16 107.6 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.029(2) 3_766
Cu1 N1 2.029(2) .
Cu1 N3 2.039(2) 3_766
Cu1 N3 2.039(2) .
Cu1 N5 2.585(3) .
N1 C1 1.316(3) .
N1 C2 1.372(3) .
N2 C1 1.337(3) .
N2 C3 1.365(4) .
N2 C4 1.485(3) .
N3 C7 1.310(3) .
N3 C8 1.371(3) .
N4 C7 1.326(4) .
N4 C9 1.359(4) .
N4 C10 1.494(4) .
N5 C13 1.306(4) .
N5 C14 1.372(4) .
N6 C13 1.353(4) .
N6 C15 1.367(4) .
N6 C16 1.463(4) .
C1 H1 0.9300 .
C2 C3 1.345(4) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.490(5) .
C4 C6 1.495(5) .
C4 H4 0.9800 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7 0.9300 .
C8 C9 1.341(4) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.391(6) .
C10 C12 1.402(6) .
C10 H10 0.9800 .
C11 H11A 0.9300 .
C11 H11B 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13 0.9300 .
C14 C15 1.342(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C18 1.510(6) .
C16 C17 1.515(5) .
C16 H16 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
