#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002873.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_7002873
loop_
_publ_author_name
'Zhou, Yan'
'Xiao, Hong-Ping'
'Kang, Ling-Chen'
'Zuo, Jing-Lin'
'Li, Cheng-Hui'
'You, Xiao-Zeng'
_publ_section_title
;
 Synthesis and characterization of neutral iron(ii) and ruthenium(ii)
 complexes with the isocyanotriphenylborate ligand
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10256
_journal_page_last               10262
_journal_paper_doi               10.1039/b914262b
_journal_year                    2009
_chemical_formula_moiety         'C58 H46 B2 N6 Ru'
_chemical_formula_sum            'C58 H46 B2 N6 Ru'
_chemical_formula_weight         949.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_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                 108.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.138(14)
_cell_length_b                   19.056(16)
_cell_length_c                   17.050(10)
_cell_measurement_reflns_used    2794
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.56
_cell_volume                     4986(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  'SHELXTL(Bruker, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker smart apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13240
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.9515
_exptl_absorpt_correction_T_min  0.9482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0608
_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/[σ^2^(Fo^2^)+(0.0198P)^2] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                2917
_reflns_number_total             4867
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b914262b.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7002873
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.5000 0.15457(2) 0.7500 0.04326(16) Uani 1 2 d S . .
B1 B 0.2847(3) -0.0061(3) 0.6129(3) 0.0496(13) Uani 1 1 d . . .
C1 C 0.3507(3) 0.2633(2) 0.7170(3) 0.0768(16) Uani 1 1 d . . .
H1 H 0.3497 0.2526 0.7700 0.092 Uiso 1 1 calc R . .
C2 C 0.2911(4) 0.3108(3) 0.6718(4) 0.108(2) Uani 1 1 d . . .
H2 H 0.2511 0.3319 0.6937 0.130 Uiso 1 1 calc R . .
C3 C 0.2918(4) 0.3264(3) 0.5937(4) 0.126(3) Uani 1 1 d . . .
H3 H 0.2515 0.3577 0.5611 0.151 Uiso 1 1 calc R . .
C4 C 0.3530(4) 0.2953(3) 0.5641(3) 0.103(2) Uani 1 1 d . . .
H4 H 0.3553 0.3063 0.5117 0.124 Uiso 1 1 calc R . .
C5 C 0.4111(3) 0.2473(2) 0.6127(3) 0.0663(14) Uani 1 1 d . . .
C6 C 0.4775(3) 0.2107(2) 0.5855(3) 0.0572(12) Uani 1 1 d . . .
C7 C 0.4908(3) 0.2219(3) 0.5094(3) 0.0886(17) Uani 1 1 d . . .
H7 H 0.4564 0.2539 0.4723 0.106 Uiso 1 1 calc R . .
C8 C 0.5548(3) 0.1856(3) 0.4898(3) 0.0833(17) Uani 1 1 d . . .
H8 H 0.5636 0.1924 0.4390 0.100 Uiso 1 1 calc R . .
C9 C 0.6053(3) 0.1398(2) 0.5447(3) 0.0678(14) Uani 1 1 d . . .
H9 H 0.6499 0.1153 0.5330 0.081 Uiso 1 1 calc R . .
C10 C 0.5885(3) 0.1306(2) 0.6187(3) 0.0569(12) Uani 1 1 d . . .
H10 H 0.6226 0.0985 0.6561 0.068 Uiso 1 1 calc R . .
C11 C 0.4142(3) 0.0822(2) 0.7016(3) 0.0438(11) Uani 1 1 d . . .
C12 C 0.1844(3) 0.0947(3) 0.6384(3) 0.0868(17) Uani 1 1 d . . .
H12 H 0.2298 0.1251 0.6395 0.104 Uiso 1 1 calc R . .
C13 C 0.1072(5) 0.1228(4) 0.6479(4) 0.109(2) Uani 1 1 d . . .
H13 H 0.1027 0.1708 0.6557 0.131 Uiso 1 1 calc R . .
C14 C 0.0399(5) 0.0800(5) 0.6456(4) 0.134(3) Uani 1 1 d . . .
H14 H -0.0116 0.0985 0.6505 0.161 Uiso 1 1 calc R . .
C15 C 0.0477(4) 0.0101(4) 0.6362(4) 0.130(3) Uani 1 1 d . . .
H15 H 0.0017 -0.0196 0.6353 0.157 Uiso 1 1 calc R . .
C16 C 0.1245(3) -0.0177(3) 0.6278(3) 0.0973(19) Uani 1 1 d . . .
H16 H 0.1288 -0.0660 0.6222 0.117 Uiso 1 1 calc R . .
C17 C 0.1949(3) 0.0244(3) 0.6275(3) 0.0617(13) Uani 1 1 d . . .
C18 C 0.3710(3) -0.1101(2) 0.7073(3) 0.0610(13) Uani 1 1 d . . .
H18 H 0.4070 -0.0768 0.7410 0.073 Uiso 1 1 calc R . .
C19 C 0.3858(4) -0.1802(3) 0.7280(4) 0.0829(17) Uani 1 1 d . . .
H19 H 0.4308 -0.1929 0.7748 0.100 Uiso 1 1 calc R . .
C20 C 0.3348(5) -0.2307(3) 0.6801(4) 0.099(2) Uani 1 1 d . . .
H20 H 0.3448 -0.2779 0.6936 0.119 Uiso 1 1 calc R . .
C21 C 0.2692(4) -0.2108(3) 0.6123(4) 0.096(2) Uani 1 1 d . . .
H21 H 0.2337 -0.2448 0.5794 0.115 Uiso 1 1 calc R . .
C22 C 0.2545(3) -0.1411(3) 0.5915(3) 0.0757(15) Uani 1 1 d . . .
H22 H 0.2094 -0.1295 0.5443 0.091 Uiso 1 1 calc R . .
C23 C 0.3046(3) -0.0872(2) 0.6385(3) 0.0502(11) Uani 1 1 d . . .
C24 C 0.3573(3) 0.0300(2) 0.4982(3) 0.0554(12) Uani 1 1 d . . .
H24 H 0.4078 0.0412 0.5404 0.067 Uiso 1 1 calc R . .
C25 C 0.3569(3) 0.0366(2) 0.4163(3) 0.0622(13) Uani 1 1 d . . .
H25 H 0.4062 0.0529 0.4049 0.075 Uiso 1 1 calc R . .
C26 C 0.2843(4) 0.0193(2) 0.3533(3) 0.0718(15) Uani 1 1 d . . .
H26 H 0.2842 0.0232 0.2989 0.086 Uiso 1 1 calc R . .
C27 C 0.2108(3) -0.0041(3) 0.3705(3) 0.0834(16) Uani 1 1 d . . .
H27 H 0.1613 -0.0166 0.3278 0.100 Uiso 1 1 calc R . .
C28 C 0.2114(3) -0.0089(2) 0.4522(3) 0.0732(14) Uani 1 1 d . . .
H28 H 0.1609 -0.0234 0.4629 0.088 Uiso 1 1 calc R . .
C29 C 0.2843(3) 0.0072(2) 0.5184(3) 0.0504(11) Uani 1 1 d . . .
N1 N 0.4102(2) 0.23121(17) 0.6895(2) 0.0580(10) Uani 1 1 d . . .
N2 N 0.5271(2) 0.16439(16) 0.63998(19) 0.0448(8) Uani 1 1 d . . .
N3 N 0.3619(2) 0.04050(17) 0.6697(2) 0.0496(9) Uani 1 1 d . . .
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'
Ru Ru -1.2594 0.8363 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
C11 Ru1 C11 89.8(2) . 2_656 ?
C11 Ru1 N2 90.10(14) . . ?
C11 Ru1 N2 97.28(15) 2_656 . ?
C11 Ru1 N2 97.28(15) . 2_656 ?
C11 Ru1 N2 90.10(14) 2_656 2_656 ?
N2 Ru1 N2 169.59(17) . 2_656 ?
C11 Ru1 N1 175.52(16) . 2_656 ?
C11 Ru1 N1 89.57(15) 2_656 2_656 ?
N2 Ru1 N1 94.38(14) . 2_656 ?
N2 Ru1 N1 78.28(14) 2_656 2_656 ?
C11 Ru1 N1 89.57(15) . . ?
C11 Ru1 N1 175.52(16) 2_656 . ?
N2 Ru1 N1 78.28(14) . . ?
N2 Ru1 N1 94.38(14) 2_656 . ?
N1 Ru1 N1 91.4(2) 2_656 . ?
N3 B1 C23 108.6(4) . . ?
N3 B1 C29 106.1(3) . . ?
C23 B1 C29 110.9(4) . . ?
N3 B1 C17 105.7(4) . . ?
C23 B1 C17 114.1(4) . . ?
C29 B1 C17 111.0(4) . . ?
N1 C1 C2 123.9(5) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 C6 115.2(4) . . ?
C4 C5 C6 123.4(5) . . ?
N2 C6 C7 120.8(4) . . ?
N2 C6 C5 115.3(4) . . ?
C7 C6 C5 123.9(4) . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 117.8(4) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 124.3(4) . . ?
N2 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
N3 C11 Ru1 177.2(4) . . ?
C17 C12 C13 122.5(6) . . ?
C17 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.6(8) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.3(7) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 122.2(6) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C12 C17 C16 115.3(5) . . ?
C12 C17 B1 121.1(5) . . ?
C16 C17 B1 123.6(5) . . ?
C19 C18 C23 123.0(5) . . ?
C19 C18 H18 118.5 . . ?
C23 C18 H18 118.5 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 118.7(6) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 122.6(5) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C18 C23 C22 114.2(4) . . ?
C18 C23 B1 124.5(4) . . ?
C22 C23 B1 121.3(4) . . ?
C29 C24 C25 122.1(4) . . ?
C29 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.8(5) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 119.5(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 122.7(5) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C24 115.8(4) . . ?
C28 C29 B1 120.8(4) . . ?
C24 C29 B1 123.2(4) . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Ru1 127.4(3) . . ?
C5 N1 Ru1 115.1(3) . . ?
C10 N2 C6 117.7(4) . . ?
C10 N2 Ru1 126.3(3) . . ?
C6 N2 Ru1 116.0(3) . . ?
C11 N3 B1 169.5(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C11 1.948(4) . ?
Ru1 C11 1.948(4) 2_656 ?
Ru1 N2 2.062(3) . ?
Ru1 N2 2.062(3) 2_656 ?
Ru1 N1 2.091(4) 2_656 ?
Ru1 N1 2.091(3) . ?
B1 N3 1.591(6) . ?
B1 C23 1.610(6) . ?
B1 C29 1.629(6) . ?
B1 C17 1.650(6) . ?
C1 N1 1.341(5) . ?
C1 C2 1.371(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.349(5) . ?
C5 C6 1.468(6) . ?
C6 N2 1.349(5) . ?
C6 C7 1.395(6) . ?
C7 C8 1.367(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.353(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(6) . ?
C9 H9 0.9300 . ?
C10 N2 1.323(4) . ?
C10 H10 0.9300 . ?
C11 N3 1.164(4) . ?
C12 C17 1.371(6) . ?
C12 C13 1.410(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.349(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.352(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(6) . ?
C16 H16 0.9300 . ?
C18 C19 1.383(6) . ?
C18 C23 1.392(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.361(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.358(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(5) . ?
C22 H22 0.9300 . ?
C24 C29 1.395(5) . ?
C24 C25 1.399(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(5) . ?
C28 H28 0.9300 . ?
