#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/77/7017714.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_7017714
loop_
_publ_author_name
'Liu, Xiaolong'
'Chen, Wanzhi'
_publ_section_title
;
 Synthesis of ruthenium(II) complexes of tetradentate
 bis(N-pyridylimidazolylidenyl)methane and their reactivities towards N-
 donors.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              599
_journal_page_last               608
_journal_paper_doi               10.1039/c1dt11356a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C33 H26.5 F12 N9.5 O P2 Ru'
_chemical_formula_weight         963.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                107.818(7)
_cell_angle_beta                 90.493(6)
_cell_angle_gamma                96.708(6)
_cell_formula_units_Z            2
_cell_length_a                   11.7158(7)
_cell_length_b                   11.7418(9)
_cell_length_c                   14.8628(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1931.1(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13018
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.9116
_exptl_absorpt_correction_T_min  0.7650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         6793
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1177P)²+0.8286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                5315
_reflns_number_total             6793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11356a.txt
_cod_data_source_block           complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C33 H26.50 F12 N9.50 O P2 Ru'
_cod_database_code               7017714
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 0.87388(3) 0.99589(4) 0.72695(3) 0.04321(19) Uani 1 1 d .
C1 C 0.8358(5) 0.8460(5) 0.8738(4) 0.0531(13) Uani 1 1 d .
H1 H 0.8289 0.7766 0.8219 0.064 Uiso 1 1 calc R
C2 C 0.8212(6) 0.8358(7) 0.9617(5) 0.0684(17) Uani 1 1 d .
H2 H 0.8040 0.7601 0.9694 0.082 Uiso 1 1 calc R
C3 C 0.8318(6) 0.9370(7) 1.0390(4) 0.076(2) Uani 1 1 d .
H3 H 0.8223 0.9300 1.0992 0.091 Uiso 1 1 calc R
C4 C 0.8564(6) 1.0487(6) 1.0277(4) 0.0649(16) Uani 1 1 d .
H4 H 0.8630 1.1189 1.0789 0.078 Uiso 1 1 calc R
C5 C 0.8709(5) 1.0514(5) 0.9367(4) 0.0538(13) Uani 1 1 d .
C6 C 0.9099(5) 1.1510(5) 0.8230(4) 0.0516(13) Uani 1 1 d .
C7 C 0.9289(7) 1.2780(6) 0.9719(5) 0.083(2) Uani 1 1 d .
H7 H 0.9275 1.3074 1.0375 0.100 Uiso 1 1 calc R
C8 C 0.9601(8) 1.3409(6) 0.9134(5) 0.093(3) Uani 1 1 d .
H8 H 0.9877 1.4225 0.9310 0.112 Uiso 1 1 calc R
C9 C 0.9824(7) 1.2861(7) 0.7360(5) 0.080(2) Uani 1 1 d .
H9A H 1.0614 1.2695 0.7268 0.096 Uiso 1 1 calc R
H9B H 0.9800 1.3703 0.7418 0.096 Uiso 1 1 calc R
C10 C 0.8710(5) 1.0890(5) 0.6318(4) 0.0481(12) Uani 1 1 d .
C11 C 0.8769(7) 1.2566(6) 0.5841(5) 0.0732(19) Uani 1 1 d .
H11 H 0.8934 1.3359 0.5839 0.088 Uiso 1 1 calc R
C12 C 0.8173(6) 1.1660(6) 0.5170(4) 0.0703(18) Uani 1 1 d .
H12 H 0.7839 1.1699 0.4613 0.084 Uiso 1 1 calc R
C13 C 0.7522(5) 0.9521(5) 0.4944(4) 0.0520(13) Uani 1 1 d .
C14 C 0.6409(5) 0.9485(6) 0.4857(5) 0.0650(16) Uani 1 1 d U
H14 H 0.6036 1.0154 0.5138 0.078 Uiso 1 1 calc R
C15 C 0.5825(8) 0.8418(12) 0.4332(7) 0.111(3) Uani 1 1 d U
H15 H 0.5032 0.8366 0.4244 0.133 Uiso 1 1 calc R
C16 C 0.6351(10) 0.7410(9) 0.3926(6) 0.098(3) Uani 1 1 d .
H16 H 0.5919 0.6685 0.3590 0.118 Uiso 1 1 calc R
C17 C 0.7516(9) 0.7488(7) 0.4024(5) 0.086(2) Uani 1 1 d .
H17 H 0.7891 0.6819 0.3746 0.104 Uiso 1 1 calc R
C18 C 0.6338(6) 1.0860(7) 0.7637(5) 0.0694(17) Uani 1 1 d .
H18 H 0.6735 1.1630 0.7891 0.083 Uiso 1 1 calc R
C19 C 0.5136(8) 1.0715(10) 0.7637(6) 0.099(3) Uani 1 1 d .
H19 H 0.4750 1.1379 0.7900 0.119 Uiso 1 1 calc R
C20 C 0.4553(7) 0.9647(10) 0.7266(7) 0.099(3) Uani 1 1 d .
H20 H 0.3754 0.9558 0.7255 0.119 Uiso 1 1 calc R
C21 C 0.5138(6) 0.8616(8) 0.6880(5) 0.079(2) Uani 1 1 d .
C22 C 0.6332(5) 0.8843(6) 0.6903(4) 0.0535(14) Uani 1 1 d .
C23 C 0.4584(7) 0.7418(11) 0.6508(7) 0.103(3) Uani 1 1 d .
H23 H 0.3788 0.7268 0.6518 0.123 Uiso 1 1 calc R
C24 C 0.5192(8) 0.6500(10) 0.6141(6) 0.103(3) Uani 1 1 d .
H24 H 0.4807 0.5722 0.5914 0.123 Uiso 1 1 calc R
C25 C 0.6418(6) 0.6682(6) 0.6090(5) 0.0688(18) Uani 1 1 d .
C26 C 0.6972(5) 0.7863(5) 0.6482(4) 0.0540(14) Uani 1 1 d .
C27 C 0.7110(8) 0.5794(6) 0.5687(5) 0.083(2) Uani 1 1 d .
H27 H 0.6777 0.4997 0.5439 0.100 Uiso 1 1 calc R
C28 C 0.8238(8) 0.6061(6) 0.5648(5) 0.076(2) Uani 1 1 d .
H28 H 0.8688 0.5461 0.5357 0.092 Uiso 1 1 calc R
C29 C 0.8739(6) 0.7250(5) 0.6049(4) 0.0599(15) Uani 1 1 d .
H29 H 0.9531 0.7429 0.6031 0.072 Uiso 1 1 calc R
C30 C 1.0305(5) 0.9828(5) 0.7126(4) 0.0500(13) Uani 1 1 d .
C31 C 0.2808(9) 0.3547(12) 0.8663(7) 0.106(3) Uani 1 1 d .
C32 C 0.3363(9) 0.4752(10) 0.8956(7) 0.118(3) Uani 1 1 d .
H32A H 0.3023 0.5207 0.8610 0.178 Uiso 1 1 calc R
H32B H 0.4166 0.4754 0.8836 0.178 Uiso 1 1 calc R
H32C H 0.3273 0.5111 0.9621 0.178 Uiso 1 1 calc R
C33 C 0.467(3) 0.906(2) 0.982(3) 0.206(14) Uiso 0.50 1 d PD
C34 C 0.480(2) 0.779(2) 0.9312(19) 0.158(9) Uiso 0.50 1 d PD
H34A H 0.4418 0.7566 0.8697 0.238 Uiso 0.50 1 calc PR
H34B H 0.4460 0.7288 0.9662 0.238 Uiso 0.50 1 calc PR
H34C H 0.5601 0.7705 0.9246 0.238 Uiso 0.50 1 calc PR
F1 F 0.0375(4) 0.7043(5) 0.7597(3) 0.1065(15) Uani 1 1 d .
F2 F 0.1552(4) 0.6778(4) 0.6396(3) 0.0985(14) Uani 1 1 d .
F3 F 0.2250(4) 0.7203(4) 0.7895(4) 0.1108(16) Uani 1 1 d .
F4 F 0.2365(4) 0.5436(4) 0.6863(4) 0.1048(15) Uani 1 1 d .
F5 F 0.1123(5) 0.5614(5) 0.8044(3) 0.1108(16) Uani 1 1 d .
F6 F 0.0456(4) 0.5187(5) 0.6552(3) 0.1049(15) Uani 1 1 d .
F7 F 0.6382(9) 0.5568(8) 0.8901(7) 0.220(4) Uani 1 1 d .
F8 F 0.5928(14) 0.4539(19) 0.7298(12) 0.378(12) Uani 1 1 d U
F9 F 0.7825(12) 0.5065(17) 0.8786(10) 0.319(8) Uani 1 1 d U
F10 F 0.7471(12) 0.5527(13) 0.7673(8) 0.329(9) Uani 1 1 d .
F11 F 0.6030(16) 0.3809(9) 0.8379(11) 0.352(11) Uani 1 1 d .
F12 F 0.7329(16) 0.3679(11) 0.7526(14) 0.352(10) Uani 1 1 d .
N1 N 0.8601(4) 0.9541(4) 0.8600(3) 0.0477(10) Uani 1 1 d .
N2 N 0.8992(4) 1.1606(4) 0.9157(3) 0.0563(12) Uani 1 1 d .
N3 N 0.9442(5) 1.2636(4) 0.8219(4) 0.0691(14) Uani 1 1 d .
N4 N 0.9097(5) 1.2102(4) 0.6541(3) 0.0604(12) Uani 1 1 d .
N5 N 0.8150(4) 1.0640(4) 0.5471(3) 0.0512(11) Uani 1 1 d .
N6 N 0.8137(6) 0.8572(5) 0.4541(4) 0.0788(16) Uani 1 1 d .
N7 N 0.6923(4) 0.9953(4) 0.7294(3) 0.0510(11) Uani 1 1 d .
N8 N 0.8124(4) 0.8142(4) 0.6459(3) 0.0474(10) Uani 1 1 d .
N9 N 0.2366(11) 0.2621(12) 0.8406(7) 0.156(4) Uani 1 1 d .
N10 N 0.469(3) 1.010(2) 1.019(2) 0.207(12) Uiso 0.50 1 d PD
O1 O 1.1252(4) 0.9747(5) 0.7028(3) 0.0738(12) Uani 1 1 d .
P1 P 0.13525(14) 0.62139(15) 0.72187(11) 0.0580(4) Uani 1 1 d .
P2 P 0.6806(3) 0.4687(3) 0.8058(2) 0.1129(8) Uani 1 1 d U
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 0.0000 0.0000 '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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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_
_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
C30 Ru1 C6 90.5(2) . .
C30 Ru1 C10 92.1(2) . .
C6 Ru1 C10 86.7(2) . .
C30 Ru1 N7 173.84(19) . .
C6 Ru1 N7 95.5(2) . .
C10 Ru1 N7 86.80(19) . .
C30 Ru1 N8 96.8(2) . .
C6 Ru1 N8 166.9(2) . .
C10 Ru1 N8 103.92(19) . .
N7 Ru1 N8 77.65(18) . .
C30 Ru1 N1 97.2(2) . .
C6 Ru1 N1 75.9(2) . .
C10 Ru1 N1 160.34(19) . .
N7 Ru1 N1 85.76(16) . .
N8 Ru1 N1 92.22(16) . .
N1 C1 C2 121.6(6) . .
C1 C2 C3 120.0(6) . .
C2 C3 C4 120.0(6) . .
C3 C4 C5 116.5(6) . .
N1 C5 C4 124.7(6) . .
N1 C5 N2 113.3(5) . .
C4 C5 N2 122.0(5) . .
N3 C6 N2 105.0(5) . .
N3 C6 Ru1 134.8(4) . .
N2 C6 Ru1 120.2(4) . .
C8 C7 N2 106.1(6) . .
C7 C8 N3 108.0(6) . .
N3 C9 N4 111.0(5) . .
N5 C10 N4 103.2(4) . .
N5 C10 Ru1 132.3(4) . .
N4 C10 Ru1 123.0(4) . .
C12 C11 N4 107.0(5) . .
C11 C12 N5 106.5(5) . .
C14 C13 N6 125.3(6) . .
C14 C13 N5 117.0(5) . .
N6 C13 N5 117.7(5) . .
C13 C14 C15 116.3(7) . .
C14 C15 C16 123.0(9) . .
C17 C16 C15 118.9(8) . .
C16 C17 N6 119.3(8) . .
N7 C18 C19 122.3(8) . .
C20 C19 C18 120.2(8) . .
C19 C20 C21 120.4(7) . .
C22 C21 C23 120.0(8) . .
C22 C21 C20 115.6(8) . .
C23 C21 C20 124.4(8) . .
N7 C22 C21 123.3(6) . .
N7 C22 C26 118.1(5) . .
C21 C22 C26 118.7(6) . .
C24 C23 C21 120.8(8) . .
C23 C24 C25 121.9(8) . .
C27 C25 C26 116.9(7) . .
C27 C25 C24 125.8(7) . .
C26 C25 C24 117.3(8) . .
N8 C26 C25 122.3(6) . .
N8 C26 C22 116.5(5) . .
C25 C26 C22 121.1(6) . .
C28 C27 C25 121.3(7) . .
C27 C28 C29 119.2(7) . .
N8 C29 C28 122.5(7) . .
O1 C30 Ru1 179.1(5) . .
N9 C31 C32 177.3(11) . .
N10 C33 N10 47(3) . 2_677
N10 C33 C34 173(5) . .
N10 C33 C34 126(4) 2_677 .
C5 N1 C1 117.2(5) . .
C5 N1 Ru1 113.9(4) . .
C1 N1 Ru1 128.8(4) . .
C6 N2 C7 110.8(5) . .
C6 N2 C5 116.2(4) . .
C7 N2 C5 132.7(5) . .
C6 N3 C8 109.9(5) . .
C6 N3 C9 120.7(5) . .
C8 N3 C9 127.9(6) . .
C10 N4 C11 111.3(5) . .
C10 N4 C9 128.0(5) . .
C11 N4 C9 120.6(5) . .
C10 N5 C12 111.9(5) . .
C10 N5 C13 126.6(4) . .
C12 N5 C13 121.4(5) . .
C13 N6 C17 117.1(7) . .
C18 N7 C22 118.2(5) . .
C18 N7 Ru1 128.5(5) . .
C22 N7 Ru1 113.3(4) . .
C29 N8 C26 117.9(5) . .
C29 N8 Ru1 128.1(4) . .
C26 N8 Ru1 113.5(4) . .
N10 N10 C33 67(3) 2_677 .
N10 N10 C33 66(3) 2_677 2_677
C33 N10 C33 133(3) . 2_677
F3 P1 F2 92.0(3) . .
F3 P1 F4 88.4(3) . .
F2 P1 F4 89.3(3) . .
F3 P1 F6 178.2(3) . .
F2 P1 F6 89.5(3) . .
F4 P1 F6 90.7(3) . .
F3 P1 F1 89.3(3) . .
F2 P1 F1 90.2(3) . .
F4 P1 F1 177.6(3) . .
F6 P1 F1 91.7(3) . .
F3 P1 F5 89.4(3) . .
F2 P1 F5 178.6(3) . .
F4 P1 F5 90.9(3) . .
F6 P1 F5 89.1(3) . .
F1 P1 F5 89.6(3) . .
F12 P2 F10 94.5(9) . .
F12 P2 F8 93.1(12) . .
F10 P2 F8 86.7(7) . .
F12 P2 F11 86.0(7) . .
F10 P2 F11 174.3(10) . .
F8 P2 F11 87.5(10) . .
F12 P2 F7 158.7(10) . .
F10 P2 F7 98.8(8) . .
F8 P2 F7 104.2(11) . .
F11 P2 F7 82.5(6) . .
F12 P2 F9 90.4(11) . .
F10 P2 F9 81.7(8) . .
F8 P2 F9 168.1(9) . .
F11 P2 F9 104.1(11) . .
F7 P2 F9 75.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C30 1.868(6) .
Ru1 C6 1.937(5) .
Ru1 C10 2.038(5) .
Ru1 N7 2.127(5) .
Ru1 N8 2.139(4) .
Ru1 N1 2.181(4) .
C1 N1 1.344(7) .
C1 C2 1.359(8) .
C2 C3 1.369(10) .
C3 C4 1.370(9) .
C4 C5 1.374(8) .
C5 N1 1.337(7) .
C5 N2 1.414(7) .
C6 N3 1.341(7) .
C6 N2 1.356(7) .
C7 C8 1.330(10) .
C7 N2 1.378(8) .
C8 N3 1.381(8) .
C9 N3 1.445(8) .
C9 N4 1.464(8) .
C10 N5 1.347(7) .
C10 N4 1.378(7) .
C11 C12 1.334(9) .
C11 N4 1.383(8) .
C12 N5 1.398(7) .
C13 C14 1.304(8) .
C13 N6 1.381(8) .
C13 N5 1.419(7) .
C14 C15 1.356(12) .
C15 C16 1.373(14) .
C16 C17 1.361(13) .
C17 N6 1.385(9) .
C18 N7 1.308(8) .
C18 C19 1.399(11) .
C19 C20 1.309(13) .
C20 C21 1.428(12) .
C21 C22 1.391(9) .
C21 C23 1.417(12) .
C22 N7 1.354(7) .
C22 C26 1.431(9) .
C23 C24 1.339(13) .
C24 C25 1.433(12) .
C25 C27 1.389(11) .
C25 C26 1.404(8) .
C26 N8 1.354(7) .
C27 C28 1.328(11) .
C28 C29 1.394(9) .
C29 N8 1.334(7) .
C30 O1 1.132(7) .
C31 N9 1.098(13) .
C31 C32 1.421(14) .
C33 N10 1.168(9) .
C33 N10 1.17(4) 2_677
C33 C34 1.475(9) .
F1 P1 1.585(5) .
F2 P1 1.566(4) .
F3 P1 1.564(4) .
F4 P1 1.577(4) .
F5 P1 1.601(5) .
F6 P1 1.579(4) .
F7 P2 1.491(9) .
F8 P2 1.477(12) .
F9 P2 1.534(11) .
F10 P2 1.443(9) .
F11 P2 1.485(9) .
F12 P2 1.416(9) .
N10 N10 0.93(6) 2_677
N10 C33 1.17(4) 2_677
