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_7062774
_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      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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-20
_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                90
_cell_angle_beta                 97.980(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.31310(10)
_cell_length_b                   16.4341(6)
_cell_length_c                   12.8515(4)
_cell_measurement_reflns_used    5446
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.5960
_cell_measurement_theta_min      4.0280
_cell_volume                     902.12(5)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.919
_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     13.00  38.00   1.00   15.00    --   18.09-123.00 -51.00   25
  2  \w     14.00  51.00   1.00   15.00    --   18.09-149.00 144.00   37
  3  \w    -92.00 -63.00   1.00   15.00    --  -19.42 149.00-167.00   29
  4  \w    -74.00 -48.00   1.00   15.00    --  -19.42 123.00  28.00   26
  5  \w     -7.00  84.00   1.00   15.00    --   18.09  37.00 -30.00   91
  6  \w     49.00  76.00   1.00   15.00    --   18.09  57.00-120.00   27
  7  \w    -17.00  59.00   1.00   15.00    --   18.09 -99.00  60.00   76
  8  \w      5.00  60.00   1.00   15.00    --   18.09 -99.00-180.00   55
  9  \w    -19.00  23.00   1.00   15.00    --   18.09 -99.00   0.00   42
 10  \w     34.00  59.00   1.00   15.00    --   18.09 -99.00   0.00   25
 11  \w    -54.00  33.00   1.00   15.00    --   18.09 -37.00 150.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0137214000
_diffrn_orient_matrix_UB_12      0.0419681000
_diffrn_orient_matrix_UB_13      0.0127357000
_diffrn_orient_matrix_UB_21      -0.0176879000
_diffrn_orient_matrix_UB_22      -0.0090475000
_diffrn_orient_matrix_UB_23      0.0528248000
_diffrn_orient_matrix_UB_31      0.1644986000
_diffrn_orient_matrix_UB_32      -0.0044813000
_diffrn_orient_matrix_UB_33      0.0124230000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9303
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.171
_diffrn_reflns_theta_min         3.201
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60236
_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            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_preparation
'Copper iodide in aqueous KI and ligand in ethanol'
_exptl_crystal_recrystallization_method Layering
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0292
_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/[\s^2^(Fo^2^)+(0.0311P)^2^+0.2890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1981
_reflns_number_total             2236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02303f2.cif
_cod_data_source_block           red25
_cod_depositor_comments
'Adding full bibliography for 7062773--7062775.cif.'
_cod_database_code               7062774
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.390
_shelx_estimated_absorpt_t_min   0.160
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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), C4(H4), C5(H5), C6(H6), C7(H7)
;
_shelx_res_checksum              39428
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.117
_oxdiff_exptl_absorpt_empirical_full_min 0.287