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_7230833
_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         'C24 H16 Cl2 Co N4, 3(C6 F3 I3)'
_chemical_formula_sum            'C42 H16 Cl2 Co F9 I9 N4'
_chemical_formula_weight         2019.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                100.877(4)
_cell_angle_beta                 99.440(4)
_cell_angle_gamma                96.238(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5760(4)
_cell_length_b                   13.1124(6)
_cell_length_c                   21.2891(10)
_cell_measurement_reflns_used    4612
_cell_measurement_temperature    295
_cell_measurement_theta_max      29.9100
_cell_measurement_theta_min      4.5120
_cell_volume                     2562.5(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28288
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         4.153
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27174
_exptl_absorpt_correction_type   multi-scan
_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            red
_exptl_crystal_density_diffrn    2.617
_exptl_crystal_description       plate
_exptl_crystal_F_000             1830
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6539
_reflns_number_total             10011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00754c2.cif
_cod_data_source_block           shelx_CCDC10
_cod_depositor_comments
'Adding full bibliography for 7230823--7230834.cif.'
_cod_database_code               7230833
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              45414