#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:53:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179768 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/64/7006458.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_7006458
loop_
_publ_author_name
'Mulhern, Declan'
'Brooker, Sally'
'Görls, Helmar'
'Rau, Sven'
'Vos, Johannes G.'
_publ_section_title
;
 Synthesis of mononuclear and dinuclear ruthenium(II)
 tris(heteroleptic) complexes via photosubstitution in bis(carbonyl)
 precursors.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              51
_journal_page_last               57
_journal_paper_doi               10.1039/b510751b
_journal_year                    2006
_chemical_formula_sum            'C32 H28 F6 N11 O P Ru'
_chemical_formula_weight         828.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.117(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2156(4)
_cell_length_b                   13.8572(4)
_cell_length_c                   14.8161(4)
_cell_measurement_temperature    183(2)
_cell_volume                     3326.95(16)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13029
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.9480
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0492
_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)+(0.0659P)²+5.8376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                6106
_reflns_number_total             7514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510751b.txt
_cod_data_source_block           FO1746
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' 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      P2(1)/c
_cod_database_code               7006458
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ru Ru 0.262211(15) 0.096146(19) 0.116999(17) 0.03374(10) Uani 1 1 d . . .
N1 N 0.29055(17) -0.0356(2) 0.06150(19) 0.0375(6) Uani 1 1 d . . .
N2 N 0.33862(17) 0.1370(2) 0.01662(18) 0.0338(6) Uani 1 1 d . . .
N3 N 0.15828(18) 0.1251(3) 0.0362(2) 0.0429(7) Uani 1 1 d . . .
N4 N 0.23121(17) 0.2315(2) 0.1612(2) 0.0381(6) Uani 1 1 d . . .
N5 N 0.20072(17) 0.0494(2) 0.2288(2) 0.0390(6) Uani 1 1 d . . .
N6 N 0.1338(2) 0.0094(3) 0.3968(2) 0.0612(10) Uani 1 1 d . . .
N7 N 0.35759(17) 0.0709(2) 0.20814(19) 0.0356(6) Uani 1 1 d . . .
N8 N 0.44107(17) 0.0765(2) 0.20693(19) 0.0360(6) Uani 1 1 d . . .
N9 N 0.40258(18) 0.0143(2) 0.34200(19) 0.0383(6) Uani 1 1 d . . .
N10 N 0.6544(2) -0.0234(3) 0.4249(2) 0.0586(9) Uani 1 1 d . . .
N11 N 0.6068(2) 0.0844(2) 0.2719(2) 0.0480(7) Uani 1 1 d . . .
C1 C 0.2592(2) -0.1223(3) 0.0846(3) 0.0460(8) Uani 1 1 d . . .
H1A H 0.2196 -0.1247 0.1302 0.055 Uiso 1 1 calc R . .
C2 C 0.2825(3) -0.2070(3) 0.0446(3) 0.0512(9) Uani 1 1 d . . .
H2A H 0.2584 -0.2662 0.0620 0.061 Uiso 1 1 calc R . .
C3 C 0.3418(3) -0.2063(3) -0.0219(3) 0.0483(9) Uani 1 1 d . . .
C4 C 0.3743(2) -0.1167(3) -0.0446(3) 0.0432(8) Uani 1 1 d . . .
H4A H 0.4151 -0.1128 -0.0887 0.052 Uiso 1 1 calc R . .
C5 C 0.3475(2) -0.0337(2) -0.0034(2) 0.0351(7) Uani 1 1 d . . .
C6 C 0.3763(2) 0.0636(2) -0.0268(2) 0.0335(6) Uani 1 1 d . . .
C7 C 0.4349(2) 0.0815(3) -0.0906(2) 0.0384(7) Uani 1 1 d . . .
H7A H 0.4608 0.0289 -0.1194 0.046 Uiso 1 1 calc R . .
C8 C 0.4560(2) 0.1750(3) -0.1127(2) 0.0418(8) Uani 1 1 d . . .
C9 C 0.4166(2) 0.2492(3) -0.0682(2) 0.0412(8) Uani 1 1 d . . .
H9A H 0.4290 0.3145 -0.0818 0.049 Uiso 1 1 calc R . .
C10 C 0.3594(2) 0.2282(2) -0.0043(2) 0.0395(7) Uani 1 1 d . . .
H10A H 0.3338 0.2800 0.0260 0.047 Uiso 1 1 calc R . .
C11 C 0.3692(3) -0.2956(3) -0.0667(4) 0.0689(13) Uani 1 1 d . . .
H11A H 0.4107 -0.2796 -0.1107 0.103 Uiso 1 1 calc R . .
H11B H 0.3217 -0.3265 -0.0977 0.103 Uiso 1 1 calc R . .
H11C H 0.3932 -0.3398 -0.0213 0.103 Uiso 1 1 calc R . .
C12 C 0.5176(3) 0.1954(3) -0.1841(3) 0.0575(11) Uani 1 1 d . . .
H12A H 0.5386 0.1344 -0.2075 0.086 Uiso 1 1 calc R . .
H12B H 0.5636 0.2332 -0.1576 0.086 Uiso 1 1 calc R . .
H12C H 0.4907 0.2320 -0.2335 0.086 Uiso 1 1 calc R . .
C13 C 0.1239(3) 0.0647(4) -0.0265(3) 0.0553(10) Uani 1 1 d . . .
H13A H 0.1465 0.0021 -0.0338 0.066 Uiso 1 1 calc R . .
C14 C 0.0568(3) 0.0925(5) -0.0797(3) 0.0739(16) Uani 1 1 d . . .
H14A H 0.0326 0.0483 -0.1219 0.089 Uiso 1 1 calc R . .
C15 C 0.0246(3) 0.1835(5) -0.0723(4) 0.0846(18) Uani 1 1 d . . .
H15A H -0.0205 0.2038 -0.1105 0.102 Uiso 1 1 calc R . .
C16 C 0.0593(3) 0.2451(4) -0.0083(3) 0.0690(13) Uani 1 1 d . . .
H16A H 0.0379 0.3084 -0.0018 0.083 Uiso 1 1 calc R . .
C17 C 0.1251(2) 0.2145(3) 0.0466(3) 0.0465(8) Uani 1 1 d . . .
C18 C 0.1626(2) 0.2712(3) 0.1212(3) 0.0439(8) Uani 1 1 d . . .
C19 C 0.1290(3) 0.3565(3) 0.1524(3) 0.0575(10) Uani 1 1 d . . .
H19A H 0.0809 0.3833 0.1237 0.069 Uiso 1 1 calc R . .
C20 C 0.1667(3) 0.4018(3) 0.2260(3) 0.0590(11) Uani 1 1 d . . .
H20A H 0.1447 0.4602 0.2485 0.071 Uiso 1 1 calc R . .
C21 C 0.2363(3) 0.3618(3) 0.2664(3) 0.0571(10) Uani 1 1 d . . .
H21A H 0.2627 0.3920 0.3172 0.069 Uiso 1 1 calc R . .
C22 C 0.2670(3) 0.2775(3) 0.2321(3) 0.0490(9) Uani 1 1 d . . .
H22A H 0.3156 0.2508 0.2597 0.059 Uiso 1 1 calc R . .
C23 C 0.1184(2) 0.0513(3) 0.2413(3) 0.0468(8) Uani 1 1 d . . .
H23A H 0.0817 0.0662 0.1918 0.056 Uiso 1 1 calc R . .
C24 C 0.0868(3) 0.0321(4) 0.3240(3) 0.0596(11) Uani 1 1 d . . .
H24A H 0.0287 0.0351 0.3297 0.072 Uiso 1 1 calc R . .
C25 C 0.2155(3) 0.0074(3) 0.3850(3) 0.0521(10) Uani 1 1 d . . .
H25A H 0.2514 -0.0082 0.4349 0.063 Uiso 1 1 calc R . .
C26 C 0.2492(2) 0.0274(3) 0.3027(2) 0.0399(7) Uani 1 1 d . . .
C27 C 0.3372(2) 0.0342(2) 0.2880(2) 0.0360(7) Uani 1 1 d . . .
C28 C 0.4649(2) 0.0415(2) 0.2888(2) 0.0345(7) Uani 1 1 d . . .
C29 C 0.5516(2) 0.0353(3) 0.3190(2) 0.0382(7) Uani 1 1 d . . .
C30 C 0.5765(2) -0.0191(3) 0.3948(3) 0.0494(9) Uani 1 1 d . . .
H30A H 0.5360 -0.0542 0.4259 0.059 Uiso 1 1 calc R . .
C31 C 0.7081(2) 0.0292(4) 0.3794(3) 0.0566(11) Uani 1 1 d . . .
H31A H 0.7642 0.0309 0.4000 0.068 Uiso 1 1 calc R . .
C32 C 0.6844(2) 0.0813(3) 0.3033(3) 0.0568(10) Uani 1 1 d . . .
H32A H 0.7251 0.1161 0.2724 0.068 Uiso 1 1 calc R . .
P1 P 0.11689(8) -0.28163(11) 0.31253(11) 0.0721(4) Uani 1 1 d . . .
F1 F 0.0428(3) -0.3464(5) 0.3331(6) 0.238(5) Uani 1 1 d . . .
F2 F 0.0566(4) -0.2008(5) 0.2823(4) 0.209(4) Uani 1 1 d . . .
F3 F 0.1205(3) -0.3225(4) 0.2130(3) 0.161(2) Uani 1 1 d . . .
F4 F 0.1936(3) -0.2200(4) 0.2949(4) 0.1383(17) Uani 1 1 d . . .
F5 F 0.1164(2) -0.2391(3) 0.4107(3) 0.1124(13) Uani 1 1 d . . .
F6 F 0.1777(2) -0.3664(3) 0.3460(3) 0.0975(10) Uani 1 1 d . . .
O1W O 0.0727(3) -0.0666(4) 0.5573(4) 0.1136(16) 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'
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
_geom_angle_publ_flag
N7 Ru N2 93.65(11) . . ?
N7 Ru N4 97.68(11) . . ?
N2 Ru N4 98.11(11) . . ?
N7 Ru N1 86.40(11) . . ?
N2 Ru N1 78.78(11) . . ?
N4 Ru N1 175.05(11) . . ?
N7 Ru N5 78.03(11) . . ?
N2 Ru N5 171.61(11) . . ?
N4 Ru N5 84.23(12) . . ?
N1 Ru N5 99.39(12) . . ?
N7 Ru N3 173.99(12) . . ?
N2 Ru N3 91.61(11) . . ?
N4 Ru N3 78.69(12) . . ?
N1 Ru N3 97.46(12) . . ?
N5 Ru N3 96.75(11) . . ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Ru 126.5(3) . . ?
C5 N1 Ru 115.6(2) . . ?
C10 N2 C6 118.1(3) . . ?
C10 N2 Ru 126.1(2) . . ?
C6 N2 Ru 115.6(2) . . ?
C13 N3 C17 119.0(3) . . ?
C13 N3 Ru 125.6(3) . . ?
C17 N3 Ru 115.3(2) . . ?
C22 N4 C18 118.2(3) . . ?
C22 N4 Ru 125.4(3) . . ?
C18 N4 Ru 115.9(2) . . ?
C23 N5 C26 116.0(3) . . ?
C23 N5 Ru 127.6(3) . . ?
C26 N5 Ru 115.7(2) . . ?
C24 N6 C25 115.8(3) . . ?
C27 N7 N8 108.2(3) . . ?
C27 N7 Ru 116.2(2) . . ?
N8 N7 Ru 135.4(2) . . ?
C28 N8 N7 102.7(3) . . ?
C27 N9 C28 100.7(3) . . ?
C30 N10 C31 115.8(4) . . ?
C32 N11 C29 116.3(4) . . ?
N1 C1 C2 122.5(4) . . ?
C1 C2 C3 120.3(4) . . ?
C4 C3 C2 116.8(4) . . ?
C4 C3 C11 121.0(4) . . ?
C2 C3 C11 122.3(4) . . ?
C5 C4 C3 120.6(4) . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 C6 114.5(3) . . ?
C4 C5 C6 123.5(3) . . ?
N2 C6 C7 121.4(3) . . ?
N2 C6 C5 114.9(3) . . ?
C7 C6 C5 123.7(3) . . ?
C8 C7 C6 120.7(3) . . ?
C7 C8 C9 117.3(3) . . ?
C7 C8 C12 121.3(3) . . ?
C9 C8 C12 121.4(3) . . ?
C10 C9 C8 120.1(3) . . ?
N2 C10 C9 122.4(3) . . ?
N3 C13 C14 121.2(5) . . ?
C15 C14 C13 120.5(5) . . ?
C14 C15 C16 118.5(4) . . ?
C15 C16 C17 120.1(5) . . ?
N3 C17 C16 120.7(4) . . ?
N3 C17 C18 114.7(3) . . ?
C16 C17 C18 124.6(4) . . ?
N4 C18 C19 121.6(4) . . ?
N4 C18 C17 114.9(3) . . ?
C19 C18 C17 123.3(4) . . ?
C20 C19 C18 118.9(4) . . ?
C21 C20 C19 119.5(4) . . ?
C22 C21 C20 119.0(4) . . ?
N4 C22 C21 122.7(4) . . ?
N5 C23 C24 121.4(4) . . ?
N6 C24 C23 123.1(4) . . ?
N6 C25 C26 122.4(4) . . ?
N5 C26 C25 121.3(3) . . ?
N5 C26 C27 114.0(3) . . ?
C25 C26 C27 124.5(3) . . ?
N9 C27 N7 113.0(3) . . ?
N9 C27 C26 131.3(3) . . ?
N7 C27 C26 115.6(3) . . ?
N8 C28 N9 115.3(3) . . ?
N8 C28 C29 122.4(3) . . ?
N9 C28 C29 122.2(3) . . ?
N11 C29 C30 120.9(3) . . ?
N11 C29 C28 117.6(3) . . ?
C30 C29 C28 121.5(3) . . ?
N10 C30 C29 122.5(4) . . ?
N10 C31 C32 122.1(4) . . ?
N11 C32 C31 122.3(4) . . ?
F1 P1 F4 177.2(4) . . ?
F1 P1 F2 89.4(5) . . ?
F4 P1 F2 93.2(4) . . ?
F1 P1 F5 90.3(3) . . ?
F4 P1 F5 88.9(3) . . ?
F2 P1 F5 88.4(3) . . ?
F1 P1 F3 91.9(4) . . ?
F4 P1 F3 89.0(3) . . ?
F2 P1 F3 92.0(3) . . ?
F5 P1 F3 177.9(3) . . ?
F1 P1 F6 89.2(4) . . ?
F4 P1 F6 88.1(3) . . ?
F2 P1 F6 178.4(4) . . ?
F5 P1 F6 90.7(2) . . ?
F3 P1 F6 89.0(2) . . ?
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
Ru N7 2.046(3) . ?
Ru N2 2.050(3) . ?
Ru N4 2.055(3) . ?
Ru N1 2.061(3) . ?
Ru N5 2.069(3) . ?
Ru N3 2.070(3) . ?
N1 C1 1.353(5) . ?
N1 C5 1.359(4) . ?
N2 C10 1.348(4) . ?
N2 C6 1.360(4) . ?
N3 C13 1.355(5) . ?
N3 C17 1.362(5) . ?
N4 C22 1.342(5) . ?
N4 C18 1.358(4) . ?
N5 C23 1.355(4) . ?
N5 C26 1.357(4) . ?
N6 C24 1.336(6) . ?
N6 C25 1.342(5) . ?
N7 C27 1.340(4) . ?
N7 N8 1.357(4) . ?
N8 C28 1.349(4) . ?
N9 C27 1.334(4) . ?
N9 C28 1.357(4) . ?
N10 C30 1.326(5) . ?
N10 C31 1.337(6) . ?
N11 C32 1.326(5) . ?
N11 C29 1.340(5) . ?
C1 C2 1.374(6) . ?
C2 C3 1.401(6) . ?
C3 C4 1.394(5) . ?
C3 C11 1.480(6) . ?
C4 C5 1.379(5) . ?
C5 C6 1.473(5) . ?
C6 C7 1.386(5) . ?
C7 C8 1.382(5) . ?
C8 C9 1.390(5) . ?
C8 C12 1.508(5) . ?
C9 C10 1.380(5) . ?
C13 C14 1.374(6) . ?
C14 C15 1.371(8) . ?
C15 C16 1.380(8) . ?
C16 C17 1.385(6) . ?
C17 C18 1.469(6) . ?
C18 C19 1.389(6) . ?
C19 C20 1.380(7) . ?
C20 C21 1.375(7) . ?
C21 C22 1.374(6) . ?
C23 C24 1.371(6) . ?
C25 C26 1.382(5) . ?
C26 C27 1.455(5) . ?
C28 C29 1.464(5) . ?
C29 C30 1.399(5) . ?
C31 C32 1.380(7) . ?
P1 F1 1.539(5) . ?
P1 F4 1.539(4) . ?
P1 F2 1.543(5) . ?
P1 F5 1.570(4) . ?
P1 F3 1.582(4) . ?
P1 F6 1.601(4) . ?
