#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:15:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/74/4347408.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_4347408
loop_
_publ_author_name
'Jeong, So Yi'
'Lalancette, Roger A.'
'Lin, Huina'
'Lupinska, Patrycja'
'Shipman, Patrick O.'
'John, Alexandra'
'Sheridan, John B.'
'Jäkle, Frieder'
_publ_section_title
;
 "Third-Generation"-Type Functional Tris(2-pyridyl)borate
 Ligands and Their Transition-Metal Complexes.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3605
_journal_page_last               3615
_journal_paper_doi               10.1021/acs.inorgchem.6b00124
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C48 H50 B2 N6 Ru Si2, C7 H8'
_chemical_formula_sum            'C55 H58 B2 N6 Ru Si2'
_chemical_formula_weight         981.94
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.3470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1391(4)
_cell_length_b                   10.1834(2)
_cell_length_c                   27.0532(8)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.75
_cell_measurement_theta_min      5.03
_cell_volume                     4795.2(2)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22453
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         70.34
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.465
_exptl_absorpt_correction_T_max  0.7502
_exptl_absorpt_correction_T_min  0.5003
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0578P)²+8.7688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                4047
_reflns_number_total             4362
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic6b00124_si_002.cif
_cod_data_source_block           RuTpybSi2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.2500 0.2500 0.5000 0.01166(10) Uani 1 2 d S
Si1 Si 0.34734(4) 0.26255(6) 0.86642(3) 0.01778(16) Uani 1 1 d .
N1 N 0.17680(11) 0.21590(19) 0.54440(7) 0.0144(4) Uani 1 1 d .
N2 N 0.29447(10) 0.40868(18) 0.54703(7) 0.0145(4) Uani 1 1 d .
N3 N 0.33128(10) 0.13276(17) 0.54962(7) 0.0136(4) Uani 1 1 d .
B1 B 0.29611(16) 0.2560(2) 0.62271(11) 0.0151(5) Uani 1 1 d .
C1 C 0.20401(13) 0.2265(2) 0.59672(9) 0.0147(4) Uani 1 1 d .
C2 C 0.15147(13) 0.2121(2) 0.62585(9) 0.0175(5) Uani 1 1 d .
H2 H 0.1692 0.2202 0.6623 0.021 Uiso 1 1 calc R
C3 C 0.07428(13) 0.1865(2) 0.60274(9) 0.0194(5) Uani 1 1 d .
H3 H 0.0393 0.1787 0.6230 0.023 Uiso 1 1 calc R
C4 C 0.04911(13) 0.1725(2) 0.54984(9) 0.0200(5) Uani 1 1 d .
H4 H -0.0031 0.1527 0.5330 0.024 Uiso 1 1 calc R
C5 C 0.10176(12) 0.1882(2) 0.52216(9) 0.0169(5) Uani 1 1 d .
H5 H 0.0846 0.1792 0.4858 0.020 Uiso 1 1 calc R
C6 C 0.31681(12) 0.3965(2) 0.59956(8) 0.0150(4) Uani 1 1 d .
C7 C 0.35754(13) 0.4998(2) 0.62869(9) 0.0188(5) Uani 1 1 d .
H7 H 0.3765 0.4897 0.6650 0.023 Uiso 1 1 calc R
C8 C 0.37117(13) 0.6162(2) 0.60661(9) 0.0201(5) Uani 1 1 d .
H8 H 0.3987 0.6856 0.6272 0.024 Uiso 1 1 calc R
C9 C 0.34367(13) 0.6293(2) 0.55340(9) 0.0199(5) Uani 1 1 d .
H9 H 0.3499 0.7091 0.5368 0.024 Uiso 1 1 calc R
C10 C 0.30719(13) 0.5233(2) 0.52543(9) 0.0175(5) Uani 1 1 d .
H10 H 0.2900 0.5310 0.4890 0.021 Uiso 1 1 calc R
C11 C 0.34915(13) 0.1507(2) 0.60193(8) 0.0152(4) Uani 1 1 d .
C12 C 0.41402(13) 0.0860(2) 0.63270(9) 0.0188(5) Uani 1 1 d .
H12 H 0.4296 0.1029 0.6687 0.023 Uiso 1 1 calc R
C13 C 0.45600(13) -0.0014(2) 0.61258(9) 0.0217(5) Uani 1 1 d .
H13 H 0.4990 -0.0459 0.6344 0.026 Uiso 1 1 calc R
C14 C 0.43385(14) -0.0229(2) 0.55961(9) 0.0203(5) Uani 1 1 d .
H14 H 0.4603 -0.0844 0.5444 0.024 Uiso 1 1 calc R
C15 C 0.37255(13) 0.0473(2) 0.52995(9) 0.0178(5) Uani 1 1 d .
H15 H 0.3584 0.0350 0.4937 0.021 Uiso 1 1 calc R
C16 C 0.31003(14) 0.2553(2) 0.68531(9) 0.0166(5) Uani 1 1 d .
C17 C 0.33080(13) 0.1421(2) 0.71576(9) 0.0175(5) Uani 1 1 d .
H17 H 0.3389 0.0628 0.6995 0.021 Uiso 1 1 calc R
C18 C 0.34010(13) 0.1409(2) 0.76870(9) 0.0183(5) Uani 1 1 d .
H18 H 0.3562 0.0623 0.7876 0.022 Uiso 1 1 calc R
C19 C 0.32629(14) 0.2528(2) 0.79458(10) 0.0170(5) Uani 1 1 d .
C20 C 0.29978(13) 0.3633(2) 0.76415(9) 0.0177(5) Uani 1 1 d .
H20 H 0.2868 0.4400 0.7799 0.021 Uiso 1 1 calc R
C21 C 0.29183(13) 0.3643(2) 0.71163(9) 0.0179(5) Uani 1 1 d .
H21 H 0.2733 0.4418 0.6926 0.021 Uiso 1 1 calc R
C22 C 0.35101(15) 0.0969(2) 0.89679(9) 0.0240(5) Uani 1 1 d .
H22A H 0.3762 0.1038 0.9338 0.036 Uiso 1 1 calc R
H22B H 0.3802 0.0366 0.8812 0.036 Uiso 1 1 calc R
H22C H 0.2987 0.0634 0.8912 0.036 Uiso 1 1 calc R
C23 C 0.27058(16) 0.3626(3) 0.88241(10) 0.0278(6) Uani 1 1 d .
H23A H 0.2203 0.3377 0.8595 0.042 Uiso 1 1 calc R
H23B H 0.2799 0.4560 0.8778 0.042 Uiso 1 1 calc R
H23C H 0.2713 0.3465 0.9183 0.042 Uiso 1 1 calc R
C24 C 0.44339(15) 0.3420(3) 0.89286(10) 0.0285(6) Uani 1 1 d .
H24A H 0.4504 0.3657 0.9290 0.043 Uiso 1 1 calc R
H24B H 0.4462 0.4213 0.8729 0.043 Uiso 1 1 calc R
H24C H 0.4839 0.2806 0.8905 0.043 Uiso 1 1 calc R
C25 C 0.5000 0.5719(4) 0.7500 0.0249(8) Uani 1 2 d S
C26 C 0.56204(16) 0.6421(3) 0.74299(10) 0.0298(6) Uani 1 1 d .
H26 H 0.6048 0.5961 0.7377 0.036 Uiso 1 1 calc R
C27 C 0.56239(19) 0.7786(3) 0.74357(12) 0.0354(7) Uani 1 1 d .
H27 H 0.6058 0.8248 0.7395 0.043 Uiso 1 1 calc R
C28 C 0.5000 0.8478(4) 0.7500 0.0356(9) Uani 1 2 d S
H28 H 0.5000 0.9411 0.7500 0.043 Uiso 1 2 calc SR
C29 C 0.5000 0.4225(4) 0.7500 0.0340(9) Uani 1 2 d S
H29A H 0.5120 0.3904 0.7855 0.051 Uiso 0.50 1 calc PR
H29B H 0.5388 0.3904 0.7340 0.051 Uiso 0.50 1 calc PR
H29C H 0.4492 0.3904 0.7305 0.051 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Ru1 N1 179.999(1) . 7_556
N1 Ru1 N3 90.98(7) . 7_556
N1 Ru1 N3 89.02(7) 7_556 7_556
N1 Ru1 N3 89.02(7) . .
N1 Ru1 N3 90.98(7) 7_556 .
N3 Ru1 N3 180.00(9) 7_556 .
N1 Ru1 N2 88.67(7) . .
N1 Ru1 N2 91.32(7) 7_556 .
N3 Ru1 N2 91.80(7) 7_556 .
N3 Ru1 N2 88.20(7) . .
N1 Ru1 N2 91.33(7) . 7_556
N1 Ru1 N2 88.67(7) 7_556 7_556
N3 Ru1 N2 88.20(7) 7_556 7_556
N3 Ru1 N2 91.80(7) . 7_556
N2 Ru1 N2 180.0 . 7_556
C22 Si1 C24 107.94(12) . .
C22 Si1 C23 109.06(12) . .
C24 Si1 C23 110.46(12) . .
C22 Si1 C19 112.29(10) . .
C24 Si1 C19 108.38(12) . .
C23 Si1 C19 108.71(12) . .
C5 N1 C1 120.14(19) . .
C5 N1 Ru1 120.62(15) . .
C1 N1 Ru1 119.19(15) . .
C10 N2 C6 119.30(19) . .
C10 N2 Ru1 119.41(14) . .
C6 N2 Ru1 121.09(15) . .
C15 N3 C11 119.71(19) . .
C15 N3 Ru1 119.25(15) . .
C11 N3 Ru1 120.68(14) . .
C16 B1 C11 114.60(19) . .
C16 B1 C1 106.4(2) . .
C11 B1 C1 110.90(18) . .
C16 B1 C6 114.25(18) . .
C11 B1 C6 102.63(18) . .
C1 B1 C6 107.94(19) . .
N1 C1 C2 117.9(2) . .
N1 C1 B1 119.0(2) . .
C2 C1 B1 123.1(2) . .
C3 C2 C1 121.6(2) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C4 C3 C2 118.9(2) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C5 C4 C3 118.2(2) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
N1 C5 C4 123.1(2) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
N2 C6 C7 118.2(2) . .
N2 C6 B1 116.15(19) . .
C7 C6 B1 125.6(2) . .
C8 C7 C6 122.3(2) . .
C8 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C7 C8 C9 118.3(2) . .
C7 C8 H8 120.8 . .
C9 C8 H8 120.8 . .
C10 C9 C8 118.1(2) . .
C10 C9 H9 121.0 . .
C8 C9 H9 121.0 . .
N2 C10 C9 123.6(2) . .
N2 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
N3 C11 C12 117.7(2) . .
N3 C11 B1 116.69(19) . .
C12 C11 B1 125.4(2) . .
C13 C12 C11 122.3(2) . .
C13 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
C12 C13 C14 118.4(2) . .
C12 C13 H13 120.8 . .
C14 C13 H13 120.8 . .
C15 C14 C13 118.1(2) . .
C15 C14 H14 121.0 . .
C13 C14 H14 121.0 . .
N3 C15 C14 123.5(2) . .
N3 C15 H15 118.2 . .
C14 C15 H15 118.2 . .
C17 C16 C21 114.4(2) . .
C17 C16 B1 123.13(19) . .
C21 C16 B1 121.97(19) . .
C18 C17 C16 123.0(2) . .
C18 C17 H17 118.5 . .
C16 C17 H17 118.5 . .
C17 C18 C19 121.4(2) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C18 C19 C20 116.2(2) . .
C18 C19 Si1 123.38(18) . .
C20 C19 Si1 120.26(17) . .
C21 C20 C19 121.9(2) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C20 C21 C16 122.8(2) . .
C20 C21 H21 118.6 . .
C16 C21 H21 118.6 . .
Si1 C22 H22A 109.5 . .
Si1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Si1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
Si1 C23 H23A 109.5 . .
Si1 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
Si1 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
Si1 C24 H24A 109.5 . .
Si1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
Si1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C26 118.1(4) . 2_656
C26 C25 C29 120.93(18) . .
C26 C25 C29 120.93(18) 2_656 .
C27 C26 C25 120.9(3) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C28 C27 C26 120.6(3) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C27 118.8(4) 2_656 .
C27 C28 H28 120.6 2_656 .
C27 C28 H28 120.6 . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N1 2.0554(18) .
Ru1 N1 2.0554(18) 7_556
Ru1 N3 2.0705(18) 7_556
Ru1 N3 2.0705(18) .
Ru1 N2 2.0743(18) .
Ru1 N2 2.0743(18) 7_556
Si1 C22 1.869(3) .
Si1 C24 1.871(3) .
Si1 C23 1.872(3) .
Si1 C19 1.875(3) .
N1 C5 1.354(3) .
N1 C1 1.366(3) .
N2 C10 1.354(3) .
N2 C6 1.369(3) .
N3 C15 1.351(3) .
N3 C11 1.372(3) .
B1 C16 1.640(4) .
B1 C11 1.642(3) .
B1 C1 1.647(4) .
B1 C6 1.647(3) .
C1 C2 1.405(3) .
C2 C3 1.388(3) .
C2 H2 0.9500 .
C3 C4 1.382(3) .
C3 H3 0.9500 .
C4 C5 1.379(3) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.395(3) .
C7 C8 1.380(3) .
C7 H7 0.9500 .
C8 C9 1.391(3) .
C8 H8 0.9500 .
C9 C10 1.376(3) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.400(3) .
C12 C13 1.379(3) .
C12 H12 0.9500 .
C13 C14 1.393(3) .
C13 H13 0.9500 .
C14 C15 1.374(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.405(3) .
C16 C21 1.407(3) .
C17 C18 1.394(3) .
C17 H17 0.9500 .
C18 C19 1.396(3) .
C18 H18 0.9500 .
C19 C20 1.397(3) .
C20 C21 1.387(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.390(3) .
C25 C26 1.390(3) 2_656
C25 C29 1.521(5) .
C26 C27 1.390(4) .
C26 H26 0.9500 .
C27 C28 1.385(4) .
C27 H27 0.9500 .
C28 C27 1.385(4) 2_656
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
