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_7246479
_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 Cl4 Cu I2 N2'
_chemical_formula_sum            'C10 H6 Cl4 Cu I2 N2'
_chemical_formula_weight         613.31
_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'
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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.
;
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_computing_cell_refinement
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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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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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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 0.855
_diffrn_measurement_details
;
  1 omega   -3.00   85.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9128   38.0000    0.0000 88

  2 omega  -34.00   58.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9128    0.0000  150.0000 92

  3 omega    5.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9128  -77.0000 -150.0000 38
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
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_diffrn_orient_matrix_UB_12      -0.0188419000
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_diffrn_orient_matrix_UB_21      0.0955576000
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_diffrn_orient_matrix_UB_23      -0.0150253000
_diffrn_orient_matrix_UB_31      0.0259247000
_diffrn_orient_matrix_UB_32      0.0807252000
_diffrn_orient_matrix_UB_33      0.0081691000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0448
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4062
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.387
_diffrn_reflns_theta_min         3.215
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80937
_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            blue
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_description       parallelepiped
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_exptl_crystal_size_max          0.4
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         1930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0324
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0191P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1493
_reflns_number_total             1930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01711c2.cif
_cod_data_source_block           exp_1493
_cod_depositor_comments
'Adding full bibliography for 7246477--7246481.cif.'
_cod_original_cell_volume        819.0(4)
_cod_database_code               7246479
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu Cl C H I N'
_chemical_oxdiff_usercomment     'Cucl2 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:
 C6(H6), C3(H3), C4(H4)
;
_shelx_res_checksum              22025
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_olex2_date_sample_data_collection 2014-12-16
_olex2_submission_special_instructions 'No special instructions were received'