On the activation of PhICl<sub>2</sub> with pyridine.
Poynder, Tiffany B.; Chamorro Orué, Analia I; Tania, ?; Sharp-Bucknall, Lachlan; Flynn, Matthew T.; Wilson, David J. D.; Athukorala Arachchige, Kasun S.; Clegg, Jack K.; Dutton, Jason L.; Chemical communications (Cambridge, England) 57 (2021) 4970–4973; doi:10.1039/d1cc01567b

data_7128176
_publ_section_title
;
 On the activation of PhICl<sub>2</sub> with pyridine.
;
_journal_issue                   40
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4970
_journal_page_last               4973
_journal_paper_doi               10.1039/d1cc01567b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C6 H5 Cl2 I'
_chemical_formula_sum            'C6 H5 Cl2 I'
_chemical_formula_weight         274.90
_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
_audit_creation_date             2021-02-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.8700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0910(2)
_cell_length_b                   5.35790(10)
_cell_length_c                   12.42400(10)
_cell_measurement_reflns_used    62344
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.6770
_cell_measurement_theta_min      3.2690
_cell_volume                     787.65(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 1.000
_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     58.00  88.00   0.50   35.00    --   60.46  57.00  30.00   60
  2  \w     38.00 125.00   0.50   35.00    --   60.46  77.00   0.00  174
  3  \w     49.00 136.00   0.50   35.00    --   60.46  34.00 -93.00  174
  4  \w     41.00 130.00   0.50   35.00    --   60.46 178.00 150.00  178
  5  \w     50.00 136.00   0.50   35.00    --   60.46  37.00 150.00  172
  6  \w    -11.00  76.00   0.50    6.00    --    0.00  34.00 -93.00  174
  7  \w     -1.00  29.00   0.50   35.00    --   60.46 -57.00 -30.00   60
  8  \w    -10.00  44.00   0.50   35.00    --   60.46 -57.00  30.00  108
  9  \w     -4.00  83.00   0.50   35.00    --   60.46 -77.00 -60.00  174
 10  \w    -10.00  44.00   0.50   35.00    --   60.46 -57.00-180.00  108
 11  \w    -15.00  21.00   0.50   35.00    --   60.46 -37.00-180.00   72
 12  \w    -15.00  15.00   0.50   35.00    --   60.46 -37.00 -60.00   60
 13  \w    -10.00  44.00   0.50   35.00    --   60.46 -57.00   0.00  108
 14  \w    -10.00  44.00   0.50   35.00    --   60.46 -57.00  60.00  108
 15  \w    -11.00  20.00   0.50   35.00    --   60.46 -37.00 150.00   62
 16  \w    -15.00  18.00   0.50   35.00    --   60.46 -34.00 108.00   66
 17  \w    -15.00  21.00   0.50   35.00    --   60.46 -37.00  60.00   72
 18  \w    -15.00  11.00   0.50   35.00    --   60.46 -37.00  90.00   52
 19  \w    -23.00  33.00   0.50    6.00    --    0.00 -99.00 120.00  112
 20  \w    -40.00  46.00   0.50   35.00    --  -30.25  34.00 -93.00  172
 21  \w    -76.00  11.00   0.50    6.00    --    0.00 -34.00 108.00  174
 22  \w   -105.00 -19.00   0.50   35.00    --  -30.25 -34.00 108.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0092283000
_diffrn_orient_matrix_UB_12      -0.0441060000
_diffrn_orient_matrix_UB_13      0.0380165000
_diffrn_orient_matrix_UB_21      -0.0457843000
_diffrn_orient_matrix_UB_22      -0.0060902000
_diffrn_orient_matrix_UB_23      -0.0200292000
_diffrn_orient_matrix_UB_31      0.0072406000
_diffrn_orient_matrix_UB_32      -0.0944438000
_diffrn_orient_matrix_UB_33      -0.0164750000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            112634
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         47.557
_diffrn_reflns_theta_min         2.644
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Ag) X-ray Source'
_exptl_absorpt_coefficient_mu    2.440
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         2.011
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         15024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+0.0412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13060
_reflns_number_total             15024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01567b2.cif
_cod_data_source_block           PhICl2_IAM
_cod_depositor_comments
'Adding full bibliography for 7128176--7128179.cif.'
_cod_database_code               7128176
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C6 H5 I Cl2'
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.714
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     53.05
_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), C3(H3), C4(H4), C5(H5), C6(H6)
;
_shelx_res_checksum              87213
_shelx_hkl_checksum              81812