#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:52:11 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/52/7235205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7235205
loop_
_publ_author_name
'Dortéz, Silvia'
'Fernández-Palacio, Francisco'
'Damián, Jesús'
'Gaiteiro, Carlos'
'Ramos, Javier'
'Gómez-Sal, Pilar'
'Mosquera, Marta E. G.'
_publ_section_title
;
 Halogen bonding (HaB) in E--I⋯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         'C28 H40 Cl6 F4 I2 N4 Ru1'
_chemical_formula_sum            'C28 H40 Cl6 F4 I2 N4 Ru'
_chemical_formula_weight         1076.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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
_audit_creation_date             2012-06-12T12:10:58-00:00
_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                88.54(2)
_cell_angle_beta                 69.663(12)
_cell_angle_gamma                86.654(16)
_cell_formula_units_Z            1
_cell_length_a                   9.1900(5)
_cell_length_b                   9.434(2)
_cell_length_c                   13.143(3)
_cell_measurement_reflns_used    245
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      16.13
_cell_measurement_theta_min      3.45
_cell_measurement_wavelength     0.71073
_cell_volume                     1066.6(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on κ-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  0.0295
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9023
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²+3.1802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                3307
_reflns_number_total             4846
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c9ce01449g13.cif
_cod_data_source_block           1b
_cod_depositor_comments
;Adding full bibliography for 7235204--7235206.cif.

 Adding full bibliography for 7235204--7235206.cif.
;
_cod_database_code               7235205
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0 0 0.5 0.02222(12) Uani 1 2 d S
I1 I 0.90306(4) 0.29948(3) 0.24080(2) 0.03736(11) Uani 1 1 d .
Cl1 Cl -0.21307(12) 0.12124(12) 0.45948(8) 0.0338(2) Uani 1 1 d .
Cl3 Cl 0.6528(3) 0.7195(2) 0.27464(18) 0.1096(8) Uani 1 1 d .
Cl4 Cl 0.5899(3) 1.0118(2) 0.23517(19) 0.1034(7) Uani 1 1 d .
C6 C 0.1241(5) 0.1726(5) 0.4585(3) 0.0275(9) Uani 1 1 d .
C1 C -0.0890(5) 0.0621(4) 0.6544(3) 0.0287(9) Uani 1 1 d .
F1 F 0.6982(3) 0.4632(3) 0.1175(2) 0.0472(7) Uani 1 1 d .
F2 F 1.2322(3) 0.3811(3) 0.0616(2) 0.0517(8) Uani 1 1 d .
N2 N -0.1383(4) 0.0931(4) 0.7451(3) 0.0353(9) Uani 1 1 d .
C2 C -0.1978(6) 0.1195(6) 0.8617(3) 0.0413(12) Uani 1 1 d .
C3 C -0.2789(8) -0.0116(7) 0.9154(5) 0.0718(19) Uani 1 1 d .
H3A H -0.2051 -0.0916 0.9005 0.108 Uiso 1 1 calc R
H3B H -0.3597 -0.0294 0.8874 0.108 Uiso 1 1 calc R
H3C H -0.3233 0.0026 0.9924 0.108 Uiso 1 1 calc R
C4 C -0.3100(8) 0.2484(7) 0.8834(5) 0.075(2) Uani 1 1 d .
H4A H -0.2556 0.3301 0.8486 0.113 Uiso 1 1 calc R
H4B H -0.3546 0.2642 0.9602 0.113 Uiso 1 1 calc R
H4C H -0.3911 0.2326 0.8552 0.113 Uiso 1 1 calc R
C5 C -0.0615(8) 0.1424(8) 0.8969(5) 0.0712(19) Uani 1 1 d .
H5A H 0.007 0.0587 0.8818 0.107 Uiso 1 1 calc R
H5B H -0.098 0.1613 0.9733 0.107 Uiso 1 1 calc R
H5C H -0.0065 0.2217 0.8579 0.107 Uiso 1 1 calc R
N1 N 0.1985(4) 0.2706(4) 0.4318(3) 0.0325(8) Uani 1 1 d .
C7 C 0.3017(6) 0.3872(5) 0.3889(4) 0.0399(11) Uani 1 1 d .
C8 C 0.3482(7) 0.3818(7) 0.2666(5) 0.0664(18) Uani 1 1 d .
H8A H 0.4031 0.2928 0.2407 0.1 Uiso 1 1 calc R
H8B H 0.4141 0.4582 0.2346 0.1 Uiso 1 1 calc R
H8C H 0.2567 0.3911 0.2469 0.1 Uiso 1 1 calc R
C9 C 0.4471(8) 0.3559(8) 0.4165(6) 0.079(2) Uani 1 1 d .
H9A H 0.4975 0.2682 0.3834 0.118 Uiso 1 1 calc R
H9B H 0.4198 0.3483 0.4938 0.118 Uiso 1 1 calc R
H9C H 0.5165 0.4314 0.3898 0.118 Uiso 1 1 calc R
C10 C 0.2159(9) 0.5208(7) 0.4348(9) 0.138(5) Uani 1 1 d .
H10A H 0.1888 0.5188 0.5123 0.208 Uiso 1 1 calc R
H10B H 0.123 0.5316 0.417 0.208 Uiso 1 1 calc R
H10C H 0.28 0.5992 0.4052 0.208 Uiso 1 1 calc R
C11 C 0.8495(5) 0.4810(5) 0.0610(3) 0.0317(10) Uani 1 1 d .
C12 C 0.9618(5) 0.4187(5) 0.0967(3) 0.0323(10) Uani 1 1 d .
C13 C 1.1149(6) 0.4386(5) 0.0328(3) 0.0358(11) Uani 1 1 d .
C14 C 0.6017(8) 0.8879(7) 0.3330(5) 0.0629(16) Uani 1 1 d .
H14A H 0.5023 0.8862 0.3917 0.076 Uiso 1 1 calc R
H14B H 0.6789 0.9145 0.3629 0.076 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 4 -1 0.242
-7 1 -11 0.162
10 1 13 0.206
0 2 3 0.101
14 -1 3 0.229
-1 -5 -7 0.207
-5 -1 -3 0.15
-1 -9 6 0.245
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Ru1 C1 180.00(12) . 2_556
C1 Ru1 C6 91.30(16) . .
C1 Ru1 C6 88.70(16) 2_556 .
C1 Ru1 C6 88.70(16) . 2_556
C1 Ru1 C6 91.30(16) 2_556 2_556
C6 Ru1 C6 180.0(2) . 2_556
C1 Ru1 Cl1 91.30(13) . .
C1 Ru1 Cl1 88.70(13) 2_556 .
C6 Ru1 Cl1 90.81(12) . .
C6 Ru1 Cl1 89.19(12) 2_556 .
C1 Ru1 Cl1 88.70(13) . 2_556
C1 Ru1 Cl1 91.30(13) 2_556 2_556
C6 Ru1 Cl1 89.19(12) . 2_556
C6 Ru1 Cl1 90.81(12) 2_556 2_556
Cl1 Ru1 Cl1 180.00(5) . 2_556
N1 C6 Ru1 178.1(4) . .
N2 C1 Ru1 177.3(4) . .
C1 N2 C2 175.1(5) . .
N2 C2 C3 106.7(4) . .
N2 C2 C4 108.4(4) . .
C3 C2 C4 111.2(5) . .
N2 C2 C5 108.0(4) . .
C3 C2 C5 110.5(5) . .
C4 C2 C5 111.9(5) . .
C6 N1 C7 174.6(4) . .
N1 C7 C10 108.1(4) . .
N1 C7 C8 106.3(4) . .
C10 C7 C8 112.7(6) . .
N1 C7 C9 107.8(4) . .
C10 C7 C9 114.0(6) . .
C8 C7 C9 107.5(5) . .
F1 C11 C12 119.9(4) . .
F1 C11 C13 117.7(4) . 2_765
C12 C11 C13 122.4(4) . 2_765
C11 C12 C13 116.7(4) . .
C11 C12 I1 121.3(3) . .
C13 C12 I1 122.1(3) . .
F2 C13 C11 118.4(4) . 2_765
F2 C13 C12 120.6(4) . .
C11 C13 C12 120.9(4) 2_765 .
Cl4 C14 Cl3 109.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 1.995(4) .
Ru1 C1 1.995(4) 2_556
Ru1 C6 1.998(4) .
Ru1 C6 1.998(4) 2_556
Ru1 Cl1 2.4204(11) .
Ru1 Cl1 2.4204(11) 2_556
I1 C12 2.096(4) .
Cl3 C14 1.749(6) .
Cl4 C14 1.743(7) .
C6 N1 1.155(5) .
C1 N2 1.158(5) .
F1 C11 1.347(5) .
F2 C13 1.343(5) .
N2 C2 1.460(5) .
C2 C3 1.511(8) .
C2 C4 1.513(7) .
C2 C5 1.506(7) .
N1 C7 1.465(5) .
C7 C10 1.472(8) .
C7 C8 1.514(7) .
C7 C9 1.514(8) .
C11 C12 1.372(6) .
C11 C13 1.379(6) 2_765
C12 C13 1.387(6) .
C13 C11 1.379(6) 2_765
