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_7128179
_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         274.908
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v18                '
_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
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.0910(2)
_cell_length_b                   5.3579
_cell_length_c                   12.4240
_cell_measurement_reflns_used    62344
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.6770
_cell_measurement_theta_min      3.2690
_cell_volume                     787.646(13)
_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    'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2))
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.02829
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            112634
_diffrn_reflns_theta_full        19.87
_diffrn_reflns_theta_max         47.57
_diffrn_reflns_theta_min         2.64
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Ag) X-ray Source'
_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_density_diffrn    2.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         11758
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      26.304
_refine_ls_R_factor_all          0.0130
_refine_ls_R_factor_gt           0.0130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w =1/[0.5237*\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0267
_refine_ls_wR_factor_ref         0.0267
_reflns_number_gt                11758
_reflns_number_total             11758
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            d1cc01567b2.cif
_cod_data_source_block           PhICl2_MM
_cod_depositor_comments
'Adding full bibliography for 7128176--7128179.cif.'
_cod_database_code               7128179