Copper(i) iodide coordination polymers with triazole substituted pyridine ligands: photophysical and electrical conductivity properties
Mishra, Shivendu; Pandey, Dilip; Mishra, Kulbhushan; Viau, Lydie; Raghuvanshi, Abhinav; New Journal of Chemistry 47 (2023) 19751–19759; doi:10.1039/D3NJ02303F

data_7062775
_publ_section_title
;
 Copper(i) iodide coordination polymers with triazole substituted pyridine
 ligands: photophysical and electrical conductivity properties
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19751
_journal_page_last               19759
_journal_paper_doi               10.1039/D3NJ02303F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C7 H6 Cu I N4'
_chemical_formula_sum            'C7 H6 Cu I N4'
_chemical_formula_weight         336.60
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-12 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                107.503(4)
_cell_angle_beta                 101.344(4)
_cell_angle_gamma                113.872(6)
_cell_formula_units_Z            2
_cell_length_a                   7.8402(4)
_cell_length_b                   8.1337(5)
_cell_length_c                   9.0972(4)
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5260
_cell_measurement_theta_min      2.4770
_cell_volume                     471.01(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -54.00  44.00   1.00   18.00    --   18.25 -38.00 129.00   98
  2  \w     -7.00  91.00   1.00   18.00    --   18.25  38.00 -75.00   98
  3  \w    -45.00  53.00   1.00   18.00    --  -19.58  38.00 -75.00   98
  4  \w    -92.00   6.00   1.00   18.00    --  -19.58 -38.00 129.00   98
  5  \w    -12.00  88.00   1.00   18.00    --   18.25  77.00 -60.00  100
  6  \w    -20.00  60.00   1.00   18.00    --   18.25 -99.00-180.00   80
  7  \w    -20.00  60.00   1.00   18.00    --   18.25 -99.00  60.00   80
  8  \w    -20.00  60.00   1.00   18.00    --   18.25 -99.00 150.00   80
  9  \w     34.00  95.00   1.00   18.00    --   18.25-178.00 120.00   61
 10  \w    -20.00  60.00   1.00   18.00    --   18.25 -99.00 -60.00   80
 11  \w     -3.00  87.00   1.00   18.00    --   18.25  57.00-180.00   90
 12  \w     -3.00  55.00   1.00   18.00    --   18.25  57.00  60.00   58
 13  \w    -90.00  10.00   1.00   18.00    --  -19.58 -77.00  60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10275
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.498
_diffrn_reflns_theta_min         2.522
_exptl_absorpt_coefficient_mu    5.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_description       irregular
_exptl_crystal_F_000             316
_exptl_crystal_preparation       'Slow evaapouration'
_exptl_crystal_recrystallization_method 'Slow evapouration'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.572
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0487P)^2^+0.2433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1894
_reflns_number_total             2300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02303f2.cif
_cod_data_source_block           red1
_cod_depositor_comments
'Adding full bibliography for 7062773--7062775.cif.'
_cod_original_cell_volume        471.01(5)
_cod_database_code               7062775
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;