The crystal structure of catena-poly[(4-iodopyridine-2,6-dicarboxylato-κ4 O,N,O′,O′′)(4-imidazol-1-yl-pyridine-κN)copper(II)], C15H9N4O4ICu
Kong, Yang; Dang, YiXuan; Tian, Bin; Wang, Chang-Zhao; Han, ZiHao; Lu, ChenFei; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 1065–1067; doi:10.1515/ncrs-2023-0302

data_8107661
_publ_section_title
;
 The crystal structure of
 catena-poly[(4-iodopyridine-2,6-dicarboxylato-\k4
 O,N,O&#x2032;,O&#x2032;&#x2032;)(4-imidazol-1-yl-pyridine-\kN)copper(II)],
 C15H9N4O4ICu
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1065
_journal_page_last               1067
_journal_paper_doi               10.1515/ncrs-2023-0302
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C15 H9 Cu I N4 O4'
_chemical_formula_sum            'C15 H9 Cu I N4 O4'
_chemical_formula_weight         499.70
_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
_cell_angle_alpha                90
_cell_angle_beta                 102.610(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6216(4)
_cell_length_b                   13.4754(4)
_cell_length_c                   8.5023(3)
_cell_measurement_reflns_used    10617
_cell_measurement_temperature    272.7(3)
_cell_measurement_theta_max      26.3870
_cell_measurement_theta_min      3.9800
_cell_volume                     1523.01(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      272.7(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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    -26.00  58.00   1.00    5.00    --   -9.62  57.00-180.00   84
  2  \w     -8.00  80.00   1.00    5.00    --   10.64  38.00-180.00   88
  3  \w    -19.00  82.00   1.00    5.00    --   10.64  19.00 -30.00  101
  4  \w    -20.00  50.00   1.00    5.00    --   10.64 -99.00 150.00   70
  5  \w     -6.00  78.00   1.00    5.00    --   10.64  57.00  90.00   84
  6  \w    -20.00  50.00   1.00    5.00    --   10.64 -99.00 -90.00   70
  7  \w     -6.00  78.00   1.00    5.00    --   10.64  57.00-120.00   84
  8  \w    -16.00  59.00   1.00    5.00    --   10.64  77.00  30.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0192007000
_diffrn_orient_matrix_UB_12      -0.0416274000
_diffrn_orient_matrix_UB_13      0.0480539000
_diffrn_orient_matrix_UB_21      0.0481449000
_diffrn_orient_matrix_UB_22      0.0226209000
_diffrn_orient_matrix_UB_23      0.0191749000
_diffrn_orient_matrix_UB_31      -0.0125618000
_diffrn_orient_matrix_UB_32      0.0230197000
_diffrn_orient_matrix_UB_33      0.0680122000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19584
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.390
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0340P)^2^+2.1840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2391
_reflns_number_total             2628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0302_suppl_001.cif
_cod_data_source_block           9718
_cod_original_cell_volume        1522.99(9)
_cod_database_code               8107661
_shelx_estimated_absorpt_t_max   0.476
_shelx_estimated_absorpt_t_min   0.411
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15)
;
_shelx_res_checksum              96711
_shelx_hkl_checksum              66343
_olex2_date_sample_data_collection 2017-09-22
_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 2.074
_oxdiff_exptl_absorpt_empirical_full_min 0.547