#------------------------------------------------------------------------------
#$Date: 2017-05-18 05:46:53 +0300 (Thu, 18 May 2017) $
#$Revision: 196735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/60/1546060.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_1546060
loop_
_publ_author_name
'Mosquera, Marta Elena Gonzalez'
'Gomez-Sal, Pilar'
'Egido, Irene'
'López López, María'
'Hortelano, Carlos'
_publ_section_title
;
 FDHALO17: Comparison of Halogen Bonding networks with Ru(II) complexes
 and analysis of the influence of the XB interaction on their reactivity
;
_journal_name_full               'Faraday Discuss.'
_journal_paper_doi               10.1039/C7FD00079K
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H36 Cl2.17 I3.83 N4 Ru1'
_chemical_formula_sum            'C36 H36 Cl2.17 I3.83 N4 Ru'
_chemical_formula_weight         1188.53
_space_group_IT_number           2
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-04-25T17:05:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-04-30 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                92.609(7)
_cell_angle_beta                 100.426(9)
_cell_angle_gamma                102.641(5)
_cell_formula_units_Z            1
_cell_length_a                   7.9180(9)
_cell_length_b                   10.3140(6)
_cell_length_c                   13.4110(10)
_cell_measurement_reflns_used    198
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      16.11
_cell_measurement_theta_min      3.54
_cell_measurement_wavelength     0.71073
_cell_volume                     1046.89(16)
_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-2014/7 (Sheldrick, 2014)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.995
_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_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  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.06
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9069
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_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        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.101
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.48
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.91
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.96
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0589P)²+0.4168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0
_reflns_number_gt                3140
_reflns_number_total             4795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7fd00079k2.cif
_cod_data_source_block           1b2I2
_cod_database_code               1546060
loop_
_symmetry_equiv_pos_as_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.5 0.5 0 0.03678(17) Uani 1 2 d S . P
I1 I 0.07534(5) 0.25347(4) -0.22620(3) 0.06590(17) Uani 1 1 d . . .
I3 I -0.02627(18) 0.09010(18) -0.39871(10) 0.1021(6) Uani 0.598(3) 1 d . . P
Cl2A Cl -0.0056(8) 0.0695(5) -0.4238(4) 0.0471(12) Uiso 0.402(3) 1 d . . P
C1 C 0.5115(6) 0.4492(4) 0.1420(4) 0.0418(11) Uani 1 1 d . . .
C2 C 0.5496(6) 0.3272(4) -0.0464(4) 0.0387(11) Uani 1 1 d . . .
C11 C 0.4795(7) 0.3841(5) 0.3194(4) 0.0426(11) Uani 1 1 d . . .
C12 C 0.5980(8) 0.3252(5) 0.3807(4) 0.0537(13) Uani 1 1 d . . .
C13 C 0.5572(9) 0.2856(6) 0.4717(4) 0.0647(16) Uani 1 1 d . . .
H13 H 0.6342 0.2476 0.5154 0.078 Uiso 1 1 calc R U .
C14 C 0.4019(10) 0.3021(7) 0.4986(5) 0.0730(18) Uani 1 1 d . . .
H14 H 0.374 0.2722 0.5593 0.088 Uiso 1 1 calc R U .
C15 C 0.2901(9) 0.3608(6) 0.4381(5) 0.0648(16) Uani 1 1 d . . .
H15 H 0.1879 0.3726 0.4586 0.078 Uiso 1 1 calc R U .
C16 C 0.3261(7) 0.4039(5) 0.3455(4) 0.0520(13) Uani 1 1 d . . .
C17 C 0.2026(9) 0.4688(7) 0.2782(5) 0.0712(18) Uani 1 1 d . . .
H17A H 0.1039 0.4735 0.3094 0.107 Uiso 1 1 calc R U .
H17B H 0.2634 0.5572 0.2685 0.107 Uiso 1 1 calc R U .
H17C H 0.1614 0.4173 0.2135 0.107 Uiso 1 1 calc R U .
C18 C 0.7646(9) 0.3084(9) 0.3489(5) 0.089(2) Uani 1 1 d . . .
H18A H 0.7695 0.3418 0.2835 0.134 Uiso 1 1 calc R U .
H18B H 0.8646 0.3572 0.398 0.134 Uiso 1 1 calc R U .
H18C H 0.7662 0.2155 0.3446 0.134 Uiso 1 1 calc R U .
C21 C 0.6439(6) 0.1158(4) -0.0933(4) 0.0362(10) Uani 1 1 d . . .
C22 C 0.7280(6) 0.0614(4) -0.0106(4) 0.0414(11) Uani 1 1 d . . .
C23 C 0.7810(7) -0.0536(4) -0.0310(4) 0.0473(13) Uani 1 1 d . . .
H23 H 0.835 -0.0941 0.0225 0.057 Uiso 1 1 calc R U .
C24 C 0.7555(7) -0.1096(5) -0.1289(5) 0.0511(14) Uani 1 1 d . . .
H24 H 0.7941 -0.1867 -0.1411 0.061 Uiso 1 1 calc R U .
C25 C 0.6734(7) -0.0528(5) -0.2095(5) 0.0511(13) Uani 1 1 d . . .
H25 H 0.6564 -0.0921 -0.2755 0.061 Uiso 1 1 calc R U .
C26 C 0.6160(7) 0.0630(4) -0.1924(4) 0.0431(11) Uani 1 1 d . . .
C27 C 0.7595(8) 0.1281(5) 0.0949(4) 0.0543(14) Uani 1 1 d . . .
H27A H 0.7127 0.2065 0.0928 0.082 Uiso 1 1 calc R U .
H27B H 0.7019 0.0677 0.1374 0.082 Uiso 1 1 calc R U .
H27C H 0.884 0.1527 0.1222 0.082 Uiso 1 1 calc R U .
C28 C 0.5274(9) 0.1250(6) -0.2803(5) 0.0657(16) Uani 1 1 d . . .
H28A H 0.521 0.0729 -0.3426 0.099 Uiso 1 1 calc R U .
H28B H 0.4104 0.1276 -0.2717 0.099 Uiso 1 1 calc R U .
H28C H 0.5942 0.2141 -0.2827 0.099 Uiso 1 1 calc R U .
N1 N 0.5123(6) 0.4201(4) 0.2249(3) 0.0444(10) Uani 1 1 d . . .
N21 N 0.5870(5) 0.2320(4) -0.0734(3) 0.0406(9) Uani 1 1 d . . .
Cl1 Cl 0.1691(13) 0.4063(8) -0.0343(7) 0.074(3) Uani 0.684(3) 1 d . . P
I4A I 0.1600(7) 0.4123(5) -0.0366(3) 0.0530(11) Uiso 0.316(3) 1 d . . P
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'
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
-17 6 7 0.123
4 -18 5 0.07
-1 12 -4 0.161
3 1 -2 0.095
1 -6 -13 0.099
-1 7 15 0.088
-9 3 -8 0.124
6 -1 9 0.094
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 . 2_665
C1 Ru1 C2 88.24(18) . 2_665
C1 Ru1 C2 91.76(18) 2_665 2_665
C1 Ru1 C2 91.76(18) . .
C1 Ru1 C2 88.24(18) 2_665 .
C2 Ru1 C2 180 2_665 .
C1 Ru1 Cl1 91.1(2) . 2_665
C1 Ru1 Cl1 88.9(2) 2_665 2_665
C2 Ru1 Cl1 93.2(2) 2_665 2_665
C2 Ru1 Cl1 86.8(2) . 2_665
C1 Ru1 Cl1 88.9(2) . .
C1 Ru1 Cl1 91.1(2) 2_665 .
C2 Ru1 Cl1 86.8(2) 2_665 .
C2 Ru1 Cl1 93.2(2) . .
Cl1 Ru1 Cl1 180 2_665 .
C1 Ru1 I4A 89.93(17) . .
C1 Ru1 I4A 90.07(17) 2_665 .
C2 Ru1 I4A 85.07(18) 2_665 .
C2 Ru1 I4A 94.93(18) . .
Cl1 Ru1 I4A 178.0(3) 2_665 .
Cl1 Ru1 I4A 2.0(3) . .
C1 Ru1 I4A 90.07(17) . 2_665
C1 Ru1 I4A 89.93(17) 2_665 2_665
C2 Ru1 I4A 94.93(18) 2_665 2_665
C2 Ru1 I4A 85.07(18) . 2_665
Cl1 Ru1 I4A 2.0(3) 2_665 2_665
Cl1 Ru1 I4A 178.0(3) . 2_665
I4A Ru1 I4A 180 . 2_665
I3 I1 I4A 175.13(11) . .
N1 C1 Ru1 177.7(4) . .
N21 C2 Ru1 176.3(4) . .
C16 C11 N1 117.6(5) . .
C16 C11 C12 123.4(5) . .
N1 C11 C12 118.9(5) . .
C13 C12 C11 117.3(6) . .
C13 C12 C18 121.8(6) . .
C11 C12 C18 120.9(5) . .
C12 C13 C14 120.2(6) . .
C15 C14 C13 121.2(6) . .
C14 C15 C16 120.8(6) . .
C11 C16 C15 117.0(5) . .
C11 C16 C17 121.9(5) . .
C15 C16 C17 121.1(5) . .
C26 C21 C22 123.8(4) . .
C26 C21 N21 118.7(4) . .
C22 C21 N21 117.5(4) . .
C23 C22 C21 117.0(5) . .
C23 C22 C27 122.5(5) . .
C21 C22 C27 120.6(4) . .
C24 C23 C22 121.0(5) . .
C23 C24 C25 120.8(5) . .
C24 C25 C26 120.2(5) . .
C21 C26 C25 117.2(5) . .
C21 C26 C28 122.7(4) . .
C25 C26 C28 120.1(5) . .
C1 N1 C11 169.2(5) . .
C2 N21 C21 172.6(5) . .
Ru1 I4A I1 105.68(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 1.990(5) .
Ru1 C1 1.990(5) 2_665
Ru1 C2 2.003(5) 2_665
Ru1 C2 2.003(5) .
Ru1 Cl1 2.535(9) 2_665
Ru1 Cl1 2.535(9) .
Ru1 I4A 2.592(5) .
Ru1 I4A 2.592(5) 2_665
I1 I3 2.6864(16) .
I1 I4A 2.850(4) .
Cl2A Cl2A 2.470(11) 2_554
C1 N1 1.164(6) .
C2 N21 1.147(6) .
C11 C16 1.377(7) .
C11 N1 1.390(6) .
C11 C12 1.393(7) .
C12 C13 1.376(8) .
C12 C18 1.499(9) .
C13 C14 1.384(9) .
C14 C15 1.352(9) .
C15 C16 1.394(8) .
C16 C17 1.497(8) .
C21 C26 1.374(7) .
C21 C22 1.393(7) .
C21 N21 1.400(6) .
C22 C23 1.374(7) .
C22 C27 1.499(7) .
C23 C24 1.373(8) .
C24 C25 1.380(8) .
C25 C26 1.392(7) .
C26 C28 1.502(7) .
