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
Liang, Xiaoqiang; Cao, Tingting; Wang, Li; Zheng, Changzheng; Zhao, Yamei; Zhang, Feng; Wen, Chen; Feng, Lei; Wan, Chengan; CrystEngComm 22 (2020) 1414–1424; doi:10.1039/C9CE01716J

data_7240024
_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
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_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
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_diffrn_reflns_limit_k_max       9
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_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
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_refine_diff_density_min         -1.336
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_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/[\s^2^(Fo^2^)+(0.1055P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.368
_shelx_estimated_absorpt_t_max   0.690
_shelx_res_checksum              87371