#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:22:58 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/71/7237146.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_7237146
loop_
_publ_author_name
'Chinnam, Ajay Kumar'
'Petrutik, Natan'
'Wang, Kangcai'
'Shlomovich, Avital'
'Shamis, Olga'
'Tov, Daniel Shem'
'Sućeska, Muhamed'
'Yan, Qi-Long'
'Dobrovetsky, Roman'
'Gozin, Michael'
_publ_section_title
;
 Effects of closo-icosahedral periodoborane salts on hypergolic reactions
 of 70% H2O2 with energetic ionic liquids
;
_journal_issue                   41
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              19989
_journal_paper_doi               10.1039/C8TA03780A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'B12 I12, C8 H22 Cu N6'
_chemical_formula_sum            'C8 H22 B12 Cu I12 N6'
_chemical_formula_weight         1918.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1qcqh9
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-09 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.836(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9343(14)
_cell_length_b                   12.3926(10)
_cell_length_c                   11.3050(9)
_cell_measurement_reflns_used    8381
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.394
_cell_measurement_theta_min      2.098
_cell_volume                     2037.1(3)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8381
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.394
_diffrn_reflns_theta_min         2.098
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    9.645
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.128
_exptl_crystal_description       block
_exptl_crystal_F_000             1674
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0160
_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/[σ²(Fo²)+(0.0071P)²+6.3680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0341
_refine_ls_wR_factor_ref         0.0345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2560
_reflns_number_total             2656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ta03780a3.cif
_cod_data_source_block           goz16
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7237146
_shelx_shelxl_version_number     2014/7
_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   0.191
_shelx_estimated_absorpt_t_max   0.595
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
I1 I -0.17748(2) 0.33535(2) 0.18332(2) 0.01586(5) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.5000 1.0000 0.01333(13) Uani 1 4 d S T P
B1 B -0.07877(19) 0.4279(2) 0.3612(3) 0.0104(5) Uani 1 1 d . . .
I2 I 0.02695(2) 0.5000 0.18141(2) 0.01451(6) Uani 1 2 d S T P
N2 N 0.41548(15) 0.62038(18) 0.8869(2) 0.0159(5) Uani 1 1 d . . .
H2A H 0.4149 0.6267 0.8062 0.019 Uiso 1 1 calc R U .
H2B H 0.3572 0.6060 0.8669 0.019 Uiso 1 1 calc R U .
B2 B 0.0120(3) 0.5000 0.3597(4) 0.0103(7) Uani 1 2 d S T P
I3 I 0.24587(2) 0.5000 0.55991(2) 0.01538(6) Uani 1 2 d S T P
C3 C 0.44829(19) 0.7219(2) 0.9660(3) 0.0195(6) Uani 1 1 d . . .
H3A H 0.4301 0.7254 1.0364 0.023 Uiso 1 1 calc R U .
H3B H 0.4217 0.7848 0.9039 0.023 Uiso 1 1 calc R U .
B3 B 0.1094(3) 0.5000 0.5307(4) 0.0106(7) Uani 1 2 d S T P
I4 I 0.08884(2) 0.76511(2) 0.42948(2) 0.01851(5) Uani 1 1 d . . .
N4 N 0.5768(3) 0.5000 0.8570(4) 0.0274(8) Uani 1 2 d S T P
B4 B 0.0377(2) 0.6172(2) 0.4662(3) 0.0114(5) Uani 1 1 d . . .
C5 C 0.6255(3) 0.5000 0.8164(5) 0.0282(10) Uani 1 2 d S T P
C6 C 0.6905(5) 0.5000 0.7675(7) 0.0515(16) Uani 1 2 d S T P
H6A H 0.6735 0.5567 0.6982 0.077 Uiso 0.5 1 calc R U P
H6B H 0.6888 0.4297 0.7265 0.077 Uiso 0.5 1 calc R U P
H6C H 0.7527 0.5135 0.8451 0.077 Uiso 0.5 1 calc R U P
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'
B B 0.0013 0.0007 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N2 Cu1 N2 95.95(13) . 6_565
N2 Cu1 N2 84.05(13) . 2_657
N2 Cu1 N2 180.00(9) 6_565 2_657
N2 Cu1 N2 180.0 . 5_667
N2 Cu1 N2 84.05(13) 6_565 5_667
N2 Cu1 N2 95.95(13) 2_657 5_667
B2 B1 B1 59.99(11) . 6_565
B2 B1 B3 108.0(2) . 5_566
B1 B1 B3 60.10(11) 6_565 5_566
B2 B1 B4 108.1(2) . 5_566
B1 B1 B4 108.17(13) 6_565 5_566
B3 B1 B4 59.96(16) 5_566 5_566
B2 B1 B4 60.10(16) . 6_565
B1 B1 B4 108.17(13) 6_565 6_565
B3 B1 B4 108.0(2) 5_566 6_565
B4 B1 B4 60.04(18) 5_566 6_565
B2 B1 I1 120.90(18) . .
B1 B1 I1 121.92(8) 6_565 .
B3 B1 I1 122.74(19) 5_566 .
B4 B1 I1 121.93(17) 5_566 .
B4 B1 I1 120.82(17) 6_565 .
C3 N2 Cu1 108.84(16) . .
C3 N2 H2A 109.9 . .
Cu1 N2 H2A 109.9 . .
C3 N2 H2B 109.9 . .
Cu1 N2 H2B 109.9 . .
H2A N2 H2B 108.3 . .
B1 B2 B1 60.0(2) . 6_565
B1 B2 B3 108.2(2) . .
B1 B2 B3 108.2(2) 6_565 .
B1 B2 B4 60.13(15) . 6_565
B1 B2 B4 108.2(2) 6_565 6_565
B3 B2 B4 60.08(15) . 6_565
B1 B2 B4 108.2(2) . .
B1 B2 B4 60.13(15) 6_565 .
B3 B2 B4 60.08(15) . .
B4 B2 B4 108.3(3) 6_565 .
B1 B2 I2 121.53(19) . .
B1 B2 I2 121.53(19) 6_565 .
B3 B2 I2 121.7(2) . .
B4 B2 I2 121.58(15) 6_565 .
B4 B2 I2 121.58(15) . .
N2 C3 C3 106.64(19) . 2_657
N2 C3 H3A 110.4 . .
C3 C3 H3A 110.4 2_657 .
N2 C3 H3B 110.4 . .
C3 C3 H3B 110.4 2_657 .
H3A C3 H3B 108.6 . .
B2 B3 B4 60.13(15) . 6_565
B2 B3 B4 60.13(15) . .
B4 B3 B4 108.4(3) 6_565 .
B2 B3 B1 108.0(2) . 5_566
B4 B3 B1 108.0(2) 6_565 5_566
B4 B3 B1 60.03(15) . 5_566
B2 B3 B1 108.0(2) . 2_556
B4 B3 B1 60.03(15) 6_565 2_556
B4 B3 B1 108.0(2) . 2_556
B1 B3 B1 59.8(2) 5_566 2_556
B2 B3 I3 119.2(2) . .
B4 B3 I3 120.74(15) 6_565 .
B4 B3 I3 120.74(15) . .
B1 B3 I3 123.83(19) 5_566 .
B1 B3 I3 123.83(19) 2_556 .
B3 B4 B2 59.79(18) . .
B3 B4 B1 60.00(18) . 5_566
B2 B4 B1 107.7(2) . 5_566
B3 B4 B1 107.7(2) . 6_565
B2 B4 B1 59.77(18) . 6_565
B1 B4 B1 107.75(19) 5_566 6_565
B3 B4 B4 107.99(19) . 2_556
B2 B4 B4 107.80(19) . 2_556
B1 B4 B4 59.99(17) 5_566 2_556
B1 B4 B4 59.98(18) 6_565 2_556
B3 B4 I4 120.82(18) . .
B2 B4 I4 122.87(18) . .
B1 B4 I4 120.31(17) 5_566 .
B1 B4 I4 123.49(17) 6_565 .
B4 B4 I4 121.73(8) 2_556 .
N4 C5 C6 178.6(6) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 B1 2.170(3) .
Cu1 N2 2.008(2) .
Cu1 N2 2.008(2) 6_565
Cu1 N2 2.008(2) 2_657
Cu1 N2 2.008(2) 5_667
B1 B2 1.785(4) .
B1 B1 1.786(6) 6_565
B1 B3 1.791(4) 5_566
B1 B4 1.792(4) 5_566
B1 B4 1.792(4) 6_565
I2 B2 2.156(4) .
N2 C3 1.477(4) .
N2 H2A 0.9100 .
N2 H2B 0.9100 .
B2 B1 1.786(4) 6_565
B2 B3 1.785(6) .
B2 B4 1.792(4) 6_565
B2 B4 1.792(4) .
I3 B3 2.160(4) .
C3 C3 1.509(5) 2_657
C3 H3A 0.9900 .
C3 H3B 0.9900 .
B3 B4 1.791(4) 6_565
B3 B4 1.791(4) .
B3 B1 1.791(4) 5_566
B3 B1 1.791(4) 2_556
I4 B4 2.157(3) .
N4 C5 1.130(6) .
B4 B1 1.792(4) 5_566
B4 B1 1.792(4) 6_565
B4 B4 1.793(6) 2_556
C5 C6 1.462(7) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
