Halogen bond and polymorphism in trans-bis(2-iodo-5-halopyridine)dihalocopper(ii) complexes: crystallographic, theoretical and magnetic studies
Awwadi, Firas F.; Alwahsh, Manal I.; Turnbull, Mark M.; Landee, Christopher P.; CrystEngComm 25 (2023) 2390–2403; doi:10.1039/D2CE01711C

data_7246480
_publ_section_title
;
 Halogen bond and polymorphism in
 trans-bis(2-iodo-5-halopyridine)dihalocopper(ii) complexes:
 crystallographic, theoretical and magnetic studies
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2390
_journal_page_last               2403
_journal_paper_doi               10.1039/D2CE01711C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C10 H6 Br2 Cl2 Cu I2 N2'
_chemical_formula_sum            'C10 H6 Br2 Cl2 Cu I2 N2'
_chemical_formula_weight         702.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.3
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2022-12-06 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.729(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5931(3)
_cell_length_b                   8.5490(4)
_cell_length_c                   15.1333(9)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1005
_cell_measurement_theta_min      3.1196
_cell_volume                     843.10(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0534
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details
;
  1 omega  -36.00   49.00   1.0000    3.4900
omega____ theta____ kappa____ phi______ frames
    -      -15.2878   77.0000   90.0000 85

  2 omega  -14.00   14.00   1.0000    3.4900
omega____ theta____ kappa____ phi______ frames
    -      -15.2878  -94.0000 -148.0000 28

  3 omega   -2.00   85.00   1.0000    3.4900
omega____ theta____ kappa____ phi______ frames
    -       15.9128   38.0000 -120.0000 87
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0128187000
_diffrn_orient_matrix_UB_12      0.0821644000
_diffrn_orient_matrix_UB_13      -0.0027879000
_diffrn_orient_matrix_UB_21      0.0232800000
_diffrn_orient_matrix_UB_22      -0.0083520000
_diffrn_orient_matrix_UB_23      -0.0439855000
_diffrn_orient_matrix_UB_31      -0.1055710000
_diffrn_orient_matrix_UB_32      0.0081435000
_diffrn_orient_matrix_UB_33      -0.0174279000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3694
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.165
_diffrn_reflns_theta_min         3.215
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.766
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0246P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1541
_reflns_number_total             1956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01711c2.cif
_cod_data_source_block           exp_1498
_cod_depositor_comments
'Adding full bibliography for 7246477--7246481.cif.'
_cod_database_code               7246480
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu Cl C H I N Br'
_chemical_oxdiff_usercomment     'CuBr2 2i5clpy acn manal hot'
_reflns_odcompleteness_completeness 99.78
_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:
 C3(H3), C4(H4), C6(H6)
;
_shelx_res_checksum              59180
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_olex2_date_sample_data_collection 2014-12-16
_olex2_submission_special_instructions 'No special instructions were received'