Halogen bonding (HaB) in E‒I⋯X‒M systems: influence of the halogen donor on the HaB nature
Dortéz, Silvia; Fernández-Palacio, Francisco; Damián, Jesús; Gaiteiro, Carlos; Ramos, Javier; Gómez-Sal, Pilar; Mosquera, Marta E. G.; CrystEngComm 22 (2020) 870–877; doi:10.1039/C9CE01449G

data_7235206
_publ_section_title
;
 Halogen bonding (HaB) in E--I&#x22EF;X--M systems: influence of the
 halogen donor on the HaB nature
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              870
_journal_page_last               877
_journal_paper_doi               10.1039/C9CE01449G
_journal_volume                  22
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H36 Br2 F4 I2 N4 Ru1'
_chemical_formula_sum            'C28 H40 Br2 Cl4 F4 I2 N4 Ru'
_chemical_formula_weight         1165.13
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2019-07-25T12:26:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-07-30 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                71.7590(10)
_cell_angle_beta                 81.883(2)
_cell_angle_gamma                80.600(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3125(4)
_cell_length_b                   9.3992(4)
_cell_length_c                   12.7543(5)
_cell_measurement_reflns_used    241
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      16.21
_cell_measurement_theta_min      3.27
_cell_measurement_wavelength     0.71073
_cell_volume                     1041.20(8)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8243
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.205
_refine_diff_density_min         -2.351
_refine_diff_density_rms         0.346
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1691P)^2^+11.2754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2633
_reflns_number_gt                3153
_reflns_number_total             3500
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9ce01449g13.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7235204--7235206.cif.

 Adding full bibliography for 7235204--7235206.cif.
;
_cod_database_code               7235206