#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:51:07 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240024.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_7240024
loop_
_publ_author_name
'Liang, Xiaoqiang'
'Cao, Tingting'
'Wang, Li'
'Zheng, Changzheng'
'Zhao, Yamei'
'Zhang, Feng'
'Wen, Chen'
'Feng, Lei'
'Wan, Chengan'
_publ_section_title
;
 From an organic ligand to a metal--organic coordination polymer, and to a
 metal--organic coordination polymer--cocrystal composite: a continuous
 promotion of the proton conductivity of crystalline materials
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1414
_journal_page_last               1424
_journal_paper_doi               10.1039/C9CE01716J
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C9 H8 Cu I N4'
_chemical_formula_sum            'C9 H8 Cu I N4'
_chemical_formula_weight         362.63
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-23 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                106.70(2)
_cell_angle_beta                 98.23(3)
_cell_angle_gamma                107.36(2)
_cell_formula_units_Z            2
_cell_length_a                   7.337(12)
_cell_length_b                   8.408(14)
_cell_length_c                   9.584(16)
_cell_measurement_reflns_used    1439
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.28
_cell_volume                     523.3(15)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Brucker, 2008)'
_computing_data_reduction        'SANIT (Brucker, 2008) '
_computing_molecular_graphics    'SHELXTL(Brucker, 2008)'
_computing_publication_material  'SHELXTL(Brucker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL(Brucker, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ' phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2895
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.709
_exptl_absorpt_coefficient_mu    5.006
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2008
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.301
_exptl_crystal_description       rod
_exptl_crystal_F_000             344
_exptl_crystal_preparation       'proton conduction'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.275
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0596
_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)+(0.1055P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1636
_reflns_number_total             1826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01716j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7240022--7240024.cif.'
_cod_database_code               7240024
_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   0.368
_shelx_estimated_absorpt_t_max   0.690
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2979(12) 0.5472(11) 0.1475(9) 0.0276(17) Uani 1 1 d . . . . .
C2 C 0.2167(12) 0.7270(11) 0.0278(8) 0.0263(17) Uani 1 1 d . . . . .
C3 C 0.1310(13) 0.7930(12) 0.1412(9) 0.0322(19) Uani 1 1 d . . . . .
H3 H 0.0704 0.8750 0.1381 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1419(13) 0.7286(13) 0.2595(9) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.0868 0.7700 0.3375 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2969(14) 0.9121(13) 0.6714(9) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.3253 0.9540 0.5942 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2791(13) 1.0294(12) 0.7999(10) 0.0341(19) Uani 1 1 d . . . . .
H6 H 0.2893 1.1444 0.8065 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2460(13) 0.9704(12) 0.9170(9) 0.0324(19) Uani 1 1 d . . . . .
H7 H 0.2336 1.0451 1.0049 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2313(12) 0.7964(11) 0.9019(9) 0.0248(16) Uani 1 1 d . . . . .
C9 C 0.2406(13) 0.6880(11) 0.7659(8) 0.0290(18) Uani 1 1 d . . . . .
H9 H 0.2211 0.5696 0.7529 0.035 Uiso 1 1 calc R U . . .
Cu1 Cu 0.3255(2) 0.58554(17) 0.46900(12) 0.0440(4) Uani 1 1 d . . . . .
I1 I 0.73782(8) 0.73758(7) 0.52725(6) 0.0348(3) Uani 1 1 d . . . . .
N1 N 0.2285(11) 0.6089(10) 0.2669(7) 0.0303(16) Uani 1 1 d . . . . .
N2 N 0.3748(12) 0.4182(10) 0.1435(8) 0.0381(18) Uani 1 1 d . . . . .
H2A H 0.3786 0.3774 0.2162 0.046 Uiso 1 1 calc R U . . .
H2B H 0.4197 0.3772 0.0684 0.046 Uiso 1 1 calc R U . . .
N3 N 0.2995(10) 0.6067(9) 0.0286(7) 0.0271(15) Uani 1 1 d . . . . .
N4 N 0.2763(11) 0.7448(10) 0.6517(7) 0.0315(16) Uani 1 1 d . . . . .
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'
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
N1 C1 N2 118.6(7) . . ?
N1 C1 N3 124.9(8) . . ?
N2 C1 N3 116.5(7) . . ?
N3 C2 C3 122.8(7) . . ?
N3 C2 C8 115.7(7) . 1_554 ?
C3 C2 C8 121.3(7) . 1_554 ?
C2 C3 C4 115.8(8) . . ?
C2 C3 H3 122.1 . . ?
C4 C3 H3 122.1 . . ?
N1 C4 C3 123.4(7) . . ?
N1 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
N4 C5 C6 124.3(8) . . ?
N4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C7 C6 C5 118.0(8) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C7 C8 119.0(8) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 118.1(7) . . ?
C9 C8 C2 119.0(8) . 1_556 ?
C7 C8 C2 122.8(7) . 1_556 ?
N4 C9 C8 123.4(8) . . ?
N4 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
N4 Cu1 N1 116.3(3) . . ?
N4 Cu1 I1 112.5(2) . 2_666 ?
N1 Cu1 I1 117.2(2) . 2_666 ?
N4 Cu1 I1 100.7(2) . . ?
N1 Cu1 I1 103.2(2) . . ?
I1 Cu1 I1 103.99(6) 2_666 . ?
Cu1 I1 Cu1 76.01(6) 2_666 . ?
C1 N1 C4 115.8(7) . . ?
C1 N1 Cu1 120.7(6) . . ?
C4 N1 Cu1 120.8(5) . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C2 N3 C1 117.1(6) . . ?
C5 N4 C9 117.0(7) . . ?
C5 N4 Cu1 122.5(6) . . ?
C9 N4 Cu1 120.1(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.349(10) . ?
C1 N2 1.359(11) . ?
C1 N3 1.370(10) . ?
C2 N3 1.328(10) . ?
C2 C3 1.394(11) . ?
C2 C8 1.487(11) 1_554 ?
C3 C4 1.392(12) . ?
C3 H3 0.9300 . ?
C4 N1 1.353(12) . ?
C4 H4 0.9300 . ?
C5 N4 1.323(13) . ?
C5 C6 1.390(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.397(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(11) . ?
C8 C2 1.487(11) 1_556 ?
C9 N4 1.343(11) . ?
C9 H9 0.9300 . ?
Cu1 N4 2.028(7) . ?
Cu1 N1 2.050(7) . ?
Cu1 I1 2.628(5) 2_666 ?
Cu1 I1 2.810(5) . ?
I1 Cu1 2.628(5) 2_666 ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2B N3 0.86 2.36 3.115(10) 146.4 2_665
N2 H2A I1 0.86 3.03 3.851(9) 160.1 2_666
C9 H9 I1 0.93 3.27 3.925(9) 129.4 2_666
C5 H5 I1 0.93 3.25 3.987(10) 137.2 2_676
N2 H2B N3 0.86 2.36 3.115(10) 146.4 2_665
C9 H9 I1 0.93 3.27 3.925(9) 129.4 2_666
C5 H5 I1 0.93 3.25 3.987(10) 137.2 2_676
C5 H5 I1 0.93 3.25 3.987(10) 137.2 2_676
C9 H9 I1 0.93 3.27 3.925(9) 129.4 2_666
N2 H2B N3 0.86 2.36 3.115(10) 146.4 2_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C2 C3 C4 1.7(13) . . . . ?
C8 C2 C3 C4 -174.5(8) 1_554 . . . ?
C2 C3 C4 N1 -0.2(14) . . . . ?
N4 C5 C6 C7 2.9(14) . . . . ?
C5 C6 C7 C8 -0.2(13) . . . . ?
C6 C7 C8 C9 -3.3(12) . . . . ?
C6 C7 C8 C2 173.4(8) . . . 1_556 ?
C7 C8 C9 N4 4.7(13) . . . . ?
C2 C8 C9 N4 -172.2(8) 1_556 . . . ?
N2 C1 N1 C4 -175.7(8) . . . . ?
N3 C1 N1 C4 5.2(13) . . . . ?
N2 C1 N1 Cu1 22.9(11) . . . . ?
N3 C1 N1 Cu1 -156.1(7) . . . . ?
C3 C4 N1 C1 -3.0(14) . . . . ?
C3 C4 N1 Cu1 158.3(7) . . . . ?
C3 C2 N3 C1 0.2(13) . . . . ?
C8 C2 N3 C1 176.6(7) 1_554 . . . ?
N1 C1 N3 C2 -3.9(13) . . . . ?
N2 C1 N3 C2 177.0(8) . . . . ?
C6 C5 N4 C9 -1.7(14) . . . . ?
C6 C5 N4 Cu1 -175.0(7) . . . . ?
C8 C9 N4 C5 -2.2(13) . . . . ?
C8 C9 N4 Cu1 171.3(6) . . . . ?
