Halogen bonds in 2,5-dihalopyridine-copper(ii) chloride complexes
Puttreddy, Rakesh; von Essen, Carolina; Peuronen, Anssi; Lahtinen, Manu; Rissanen, Kari; CrystEngComm 20 (2018) 1954–; doi:10.1039/C8CE00209F

data_7230214
_publ_section_title
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 Halogen bonds in 2,5-dihalopyridine-copper(ii) chloride complexes
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              1954
_journal_paper_doi               10.1039/C8CE00209F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C10 H8 Cl2 Cu F2 N2'
_chemical_formula_sum            'C10 H8 Cl2 Cu F2 N2'
_chemical_formula_weight         328.62
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.532(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.72080(10)
_cell_length_b                   15.9058(5)
_cell_length_c                   11.7364(5)
_cell_measurement_reflns_used    2332
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      27.4540
_cell_measurement_theta_min      3.6940
_cell_volume                     692.42(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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_temperature      120.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -88.00  10.00   2.00  115.00    --  -18.14 -77.00 150.00   49
  2  \w    -87.00   3.00   2.00  115.00    --  -18.14 -57.00   0.00   45
  3  \w    -90.00 -62.00   2.00  115.00    --  -18.14 148.00 -25.97   14
  4  \w    -37.00  51.00   2.00  115.00    --  -18.14  57.00 150.00   44
  5  \w     -8.00  48.00   2.00  115.00    --  -18.14  77.00 -90.00   28
  6  \w    -50.00  34.00   2.00  115.00    --   19.23 -57.00  30.00   42
  7  \w    -20.00  60.00   2.00  115.00    --   19.23 -99.00-120.00   40
  8  \w     10.00  60.00   2.00  115.00    --   19.23 -99.00 -30.00   25
  9  \w     -8.00  86.00   2.00  115.00    --   19.23  77.00 -90.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1513876000
_diffrn_orient_matrix_UB_12      0.0244850000
_diffrn_orient_matrix_UB_13      0.0124228000
_diffrn_orient_matrix_UB_21      -0.0982696000
_diffrn_orient_matrix_UB_22      -0.0160883000
_diffrn_orient_matrix_UB_23      -0.0495076000
_diffrn_orient_matrix_UB_31      -0.0632326000
_diffrn_orient_matrix_UB_32      -0.0336065000
_diffrn_orient_matrix_UB_33      0.0327294000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1216
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.097
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92486
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       needle
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.025
_refine_diff_density_max         5.350
_refine_diff_density_min         -4.497
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.1171
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2838
_refine_ls_wR_factor_ref         0.3002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1030
_reflns_number_total             1216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00209f2.cif
_cod_data_source_block           3FPy_2_CuCl2
_cod_depositor_comments
'Adding full bibliography for 7230211--7230222.cif.'
_cod_database_code               7230214
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H20 N2 Cu1 F1 Cl1'
_reflns_odcompleteness_completeness 99.73
_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:
 C2(H2), C4(H4), C5(H5), C6(H6)
;
_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 1.144
_oxdiff_exptl_absorpt_empirical_full_min 0.809