#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:40:28 +0300 (Fri, 06 May 2016) $
#$Revision: 182723 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/87/7038733.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_7038733
loop_
_publ_author_name
'Maroto-Díaz, Marta'
'Elie, Benelita T.'
'Gómez-Sal, Pilar'
'Pérez-Serrano, Jorge'
'Gómez, Rafael'
'Contel, María'
'Javier de la Mata, F.'
_publ_section_title
;
 Synthesis and anticancer activity of carbosilane metallodendrimers based
 on arene ruthenium(ii) complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7049
_journal_page_last               7066
_journal_paper_doi               10.1039/c6dt00465b
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C19 H37 Cl2 N1 Ru1 Si1'
_chemical_formula_sum            'C19 H37 Cl2 N Ru Si'
_chemical_formula_weight         479.56
_chemical_name_common            'Compound compound10'
_chemical_name_systematic
;
 ?
;
_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
_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             2015-09-04T17:46:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-10-05 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                78.098(8)
_cell_angle_beta                 82.292(5)
_cell_angle_gamma                85.667(6)
_cell_formula_units_Z            2
_cell_length_a                   7.2564(5)
_cell_length_b                   11.7148(10)
_cell_length_c                   13.8168(14)
_cell_measurement_reflns_used    243
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      16.54
_cell_measurement_theta_min      3.45
_cell_measurement_wavelength     0.71073
_cell_volume                     1137.50(17)
_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)'
_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 0.998
_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  0.0858
_diffrn_reflns_av_unetI/netI     0.1534
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9855
_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         3.04
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.649
_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    1.4
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.755
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.0487
_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/[σ²(Fo²)+(0.0482P)²+2.5571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                3275
_reflns_number_total             5217
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6dt00465b2.cif
_cod_data_source_block           compound10
_cod_depositor_comments          'Adding full bibliography for 7038733.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038733
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.34753(5) 0.75574(3) 0.54125(3) 0.02338(13) Uani 1 1 d .
Cl1 Cl 0.61601(15) 0.68031(11) 0.44488(9) 0.0336(3) Uani 1 1 d .
Cl2 Cl 0.55732(16) 0.79706(11) 0.64973(10) 0.0353(3) Uani 1 1 d .
N1 N 0.3783(5) 0.5860(3) 0.6321(3) 0.0272(9) Uani 1 1 d .
H1A H 0.3554 0.5339 0.5961 0.033 Uiso 1 1 calc R
H1B H 0.4988 0.5742 0.6423 0.033 Uiso 1 1 calc R
Si1 Si 0.32552(19) 0.28273(12) 0.98286(10) 0.0311(3) Uani 1 1 d .
C1 C 0.1572(7) 0.9009(4) 0.5783(4) 0.0326(11) Uani 1 1 d .
C2 C 0.0572(6) 0.7989(4) 0.5917(4) 0.0304(11) Uani 1 1 d .
H2 H -0.0153 0.773 0.652 0.037 Uiso 1 1 calc R
C3 C 0.0664(6) 0.7352(4) 0.5136(4) 0.0271(10) Uani 1 1 d .
H3 H 0.0007 0.6676 0.5245 0.032 Uiso 1 1 calc R
C4 C 0.1715(6) 0.7712(4) 0.4207(4) 0.0295(11) Uani 1 1 d .
C5 C 0.2717(6) 0.8749(4) 0.4093(4) 0.0319(11) Uani 1 1 d .
H5 H 0.3453 0.9008 0.3494 0.038 Uiso 1 1 calc R
C6 C 0.2625(7) 0.9383(4) 0.4851(4) 0.0332(12) Uani 1 1 d .
H6 H 0.327 1.0064 0.474 0.04 Uiso 1 1 calc R
C7 C 0.1565(8) 0.9636(5) 0.6621(5) 0.0520(16) Uani 1 1 d .
H7A H 0.2316 1.0303 0.6403 0.078 Uiso 1 1 calc R
H7B H 0.2063 0.912 0.7169 0.078 Uiso 1 1 calc R
H7C H 0.0312 0.9888 0.683 0.078 Uiso 1 1 calc R
C8 C 0.1908(7) 0.7049(4) 0.3372(4) 0.0351(12) Uani 1 1 d .
H8 H 0.3207 0.707 0.3065 0.042 Uiso 1 1 calc R
C9 C 0.0687(8) 0.7664(6) 0.2585(4) 0.0467(14) Uani 1 1 d .
H9A H 0.0809 0.7247 0.2048 0.07 Uiso 1 1 calc R
H9B H 0.1072 0.8447 0.2333 0.07 Uiso 1 1 calc R
H9C H -0.0589 0.7685 0.2877 0.07 Uiso 1 1 calc R
C10 C 0.1425(7) 0.5767(5) 0.3717(5) 0.0461(15) Uani 1 1 d .
H10A H 0.1573 0.5393 0.3153 0.069 Uiso 1 1 calc R
H10B H 0.0159 0.5724 0.4025 0.069 Uiso 1 1 calc R
H10C H 0.2241 0.5379 0.4188 0.069 Uiso 1 1 calc R
C11 C 0.2657(7) 0.5564(4) 0.7301(4) 0.0317(11) Uani 1 1 d .
H11A H 0.1369 0.5512 0.7203 0.038 Uiso 1 1 calc R
H11B H 0.2709 0.6185 0.7663 0.038 Uiso 1 1 calc R
C12 C 0.3320(7) 0.4417(4) 0.7922(4) 0.0299(11) Uani 1 1 d .
H12A H 0.4633 0.4453 0.7976 0.036 Uiso 1 1 calc R
H12B H 0.3193 0.3792 0.7575 0.036 Uiso 1 1 calc R
C13 C 0.2279(7) 0.4117(4) 0.8966(4) 0.0335(11) Uani 1 1 d .
H13A H 0.1004 0.3972 0.8907 0.04 Uiso 1 1 calc R
H13B H 0.2243 0.4795 0.9271 0.04 Uiso 1 1 calc R
C14 C 0.2904(9) 0.1413(5) 0.9458(4) 0.0474(14) Uani 1 1 d .
H14A H 0.3187 0.078 1 0.057 Uiso 1 1 calc R
H14B H 0.1596 0.1387 0.9389 0.057 Uiso 1 1 calc R
C15 C 0.4029(10) 0.1179(5) 0.8513(5) 0.0596(17) Uani 1 1 d .
H15A H 0.3725 0.044 0.8396 0.089 Uiso 1 1 calc R
H15B H 0.5331 0.1164 0.8577 0.089 Uiso 1 1 calc R
H15C H 0.3745 0.1786 0.7963 0.089 Uiso 1 1 calc R
C16 C 0.5787(7) 0.3029(5) 0.9797(4) 0.0422(13) Uani 1 1 d .
H16A H 0.6383 0.3044 0.9123 0.051 Uiso 1 1 calc R
H16B H 0.5931 0.3784 0.9955 0.051 Uiso 1 1 calc R
C17 C 0.6810(10) 0.2098(7) 1.0506(6) 0.071(2) Uani 1 1 d .
H17A H 0.8095 0.2277 1.0443 0.106 Uiso 1 1 calc R
H17B H 0.6725 0.1348 1.0341 0.106 Uiso 1 1 calc R
H17C H 0.6253 0.2083 1.1179 0.106 Uiso 1 1 calc R
C18 C 0.2104(7) 0.2791(5) 1.1121(4) 0.0387(12) Uani 1 1 d .
H18A H 0.078 0.271 1.1133 0.046 Uiso 1 1 calc R
H18B H 0.2585 0.2106 1.1555 0.046 Uiso 1 1 calc R
C19 C 0.2378(8) 0.3870(5) 1.1538(4) 0.0431(13) Uani 1 1 d .
H19A H 0.1749 0.3787 1.2204 0.065 Uiso 1 1 calc R
H19B H 0.1874 0.4553 1.1126 0.065 Uiso 1 1 calc R
H19C H 0.3683 0.3948 1.1547 0.065 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'
Si Si 0.0817 0.0704 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 2 12 0.138
0 -6 1 0.066
0 5 -1 0.074
6 -17 -18 0.077
2 -12 -3 0.066
-1 3 -1 0.091
8 -7 13 0.111
-3 -4 -8 0.115
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 Ru1 C5 153.10(18)
N1 Ru1 C3 95.14(16)
C5 Ru1 C3 67.58(18)
N1 Ru1 C2 99.43(16)
C5 Ru1 C2 79.94(18)
C3 Ru1 C2 38.26(18)
N1 Ru1 C6 163.74(18)
C5 Ru1 C6 37.40(19)
C3 Ru1 C6 79.87(17)
C2 Ru1 C6 67.09(19)
N1 Ru1 C4 116.21(17)
C5 Ru1 C4 38.29(18)
C3 Ru1 C4 37.48(18)
C2 Ru1 C4 68.70(18)
C6 Ru1 C4 68.62(18)
N1 Ru1 C1 126.40(18)
C5 Ru1 C1 67.98(19)
C3 Ru1 C1 68.58(18)
C2 Ru1 C1 37.49(18)
C6 Ru1 C1 37.40(19)
C4 Ru1 C1 81.83(18)
N1 Ru1 Cl2 80.51(11)
C5 Ru1 Cl2 124.94(13)
C3 Ru1 Cl2 149.45(13)
C2 Ru1 Cl2 112.22(14)
C6 Ru1 Cl2 95.87(13)
C4 Ru1 Cl2 163.19(14)
C1 Ru1 Cl2 89.60(13)
N1 Ru1 Cl1 80.89(11)
C5 Ru1 Cl1 90.71(14)
C3 Ru1 Cl1 121.60(13)
C2 Ru1 Cl1 159.85(14)
C6 Ru1 Cl1 114.95(15)
C4 Ru1 Cl1 92.91(12)
C1 Ru1 Cl1 151.68(15)
Cl2 Ru1 Cl1 87.79(5)
C11 N1 Ru1 120.2(3)
C18 Si1 C16 108.7(3)
C18 Si1 C14 109.0(3)
C16 Si1 C14 110.2(3)
C18 Si1 C13 109.4(2)
C16 Si1 C13 107.6(2)
C14 Si1 C13 111.9(3)
C2 C1 C6 117.9(4)
C2 C1 C7 120.5(5)
C6 C1 C7 121.5(5)
C2 C1 Ru1 70.3(3)
C6 C1 Ru1 70.7(3)
C7 C1 Ru1 128.2(3)
C1 C2 C3 120.6(5)
C1 C2 Ru1 72.2(3)
C3 C2 Ru1 70.1(3)
C4 C3 C2 122.1(4)
C4 C3 Ru1 72.7(3)
C2 C3 Ru1 71.6(3)
C3 C4 C5 116.1(4)
C3 C4 C8 124.0(5)
C5 C4 C8 119.8(5)
C3 C4 Ru1 69.8(3)
C5 C4 Ru1 69.4(3)
C8 C4 Ru1 128.6(3)
C6 C5 C4 122.2(5)
C6 C5 Ru1 72.4(3)
C4 C5 Ru1 72.4(3)
C5 C6 C1 121.1(4)
C5 C6 Ru1 70.2(3)
C1 C6 Ru1 71.9(3)
C4 C8 C10 113.5(5)
C4 C8 C9 109.1(4)
C10 C8 C9 110.2(4)
N1 C11 C12 112.6(4)
C11 C12 C13 114.4(4)
C12 C13 Si1 116.2(3)
C15 C14 Si1 116.9(4)
C17 C16 Si1 115.4(4)
C19 C18 Si1 114.3(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru1 N1 2.135(4)
Ru1 C5 2.163(5)
Ru1 C3 2.165(4)
Ru1 C2 2.184(4)
Ru1 C6 2.192(5)
Ru1 C4 2.203(5)
Ru1 C1 2.208(5)
Ru1 Cl2 2.4126(12)
Ru1 Cl1 2.4246(12)
N1 C11 1.475(6)
Si1 C18 1.861(5)
Si1 C16 1.864(6)
Si1 C14 1.877(6)
Si1 C13 1.878(5)
C1 C2 1.412(7)
C1 C6 1.411(7)
C1 C7 1.492(7)
C2 C3 1.425(7)
C3 C4 1.404(7)
C4 C5 1.432(7)
C4 C8 1.504(7)
C5 C6 1.396(7)
C8 C10 1.531(8)
C8 C9 1.526(7)
C11 C12 1.520(6)
C12 C13 1.521(7)
C14 C15 1.509(8)
C16 C17 1.526(8)
C18 C19 1.529(8)
