Simple design for metal-based halogen-bonded cocrystals utilizing the M‒Cl⋯I motif
Lisac, Katarina; Cinčić, Dominik; CrystEngComm 20 (2018) 5955–; doi:10.1039/C8CE00754C

data_7230823
_publ_section_title
;
 Simple design for metal-based halogen-bonded cocrystals utilizing the
 M--Cl&#x22EF;I motif
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5955
_journal_paper_doi               10.1039/C8CE00754C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C20 H16 Cl2 Co N4, 2(C4 F8 I2)'
_chemical_formula_sum            'C28 H16 Cl2 Co F16 I4 N4'
_chemical_formula_weight         1349.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-07 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.625(5)
_cell_length_b                   16.4514(14)
_cell_length_c                   16.8783(10)
_cell_measurement_reflns_used    15714
_cell_measurement_temperature    295
_cell_measurement_theta_max      36.5686
_cell_measurement_theta_min      3.6779
_cell_volume                     7948.4(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            90670
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.733
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_description       prism
_exptl_crystal_F_000             5032
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4158
_reflns_number_total             6968
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00754c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7230823--7230834.cif.'
_cod_original_cell_volume        7948.4(15)
_cod_database_code               7230823
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              77656