#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:30:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179974 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/68/7026826.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_7026826
loop_
_publ_author_name
'Natrajan, Louise S.'
'Toulmin, Anita'
'Chew, Alex'
'Magennis, Steven W.'
_publ_section_title
;
 Two-photon luminescence from polar bis-terpyridyl-stilbene derivatives of
 Ir(III) and Ru(II).
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10837
_journal_page_last               10846
_journal_paper_doi               10.1039/c0dt00750a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C58 H44 F12 N6 O P2 Ru'
_chemical_formula_weight         1232.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5722(5)
_cell_length_b                   19.0829(6)
_cell_length_c                   20.3472(7)
_cell_measurement_temperature    150(2)
_cell_volume                     6046.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68130
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50953
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'repeated and equivalent reflections'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6353
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0652
_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)+(0.1150P)²+7.5648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                4854
_reflns_number_total             6353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00750a.txt
_cod_data_source_block           ln7862
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               7026826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, 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 0.0000 0.0000 0.24684(2) 0.03570(19) Uani 1 2 d S
P2 P 0.38619(12) 0.15264(11) 0.0000 0.0594(5) Uani 1 2 d SU
P1 P 0.6681(3) 0.19625(16) 0.5000 0.1188(13) Uani 1 2 d SDU
N1 N 0.0941(2) 0.01335(16) 0.31731(17) 0.0394(7) Uani 1 1 d .
N2 N -0.0893(2) 0.02761(17) 0.17663(17) 0.0388(7) Uani 1 1 d .
F12 F 0.3982(4) 0.0905(2) 0.0545(2) 0.1242(16) Uani 1 1 d U
F13 F 0.2913(4) 0.1318(3) 0.0000 0.153(3) Uani 1 2 d SU
F14 F 0.3825(5) 0.2079(2) 0.0531(2) 0.151(2) Uani 1 1 d U
F11 F 0.4857(4) 0.1550(5) 0.0000 0.179(4) Uani 1 2 d SU
F1 F 0.5881(12) 0.2045(9) 0.5379(7) 0.265(8) Uani 0.50 1 d PDU
F2 F 0.6384(11) 0.2396(6) 0.4443(5) 0.174(4) Uani 0.50 1 d PDU
F3 F 0.6443(10) 0.1246(5) 0.4618(6) 0.172(4) Uani 0.50 1 d PU
F4 F 0.7388(6) 0.1771(5) 0.4555(5) 0.297(5) Uani 1 1 d DU
F5 F 0.7027(11) 0.2742(5) 0.5000 0.259(5) Uani 1 2 d SDU
C14 C 0.0803(2) 0.20521(18) 0.28803(18) 0.0348(8) Uani 1 1 d .
H14A H 0.1168 0.2263 0.3183 0.042 Uiso 1 1 calc R
C13 C -0.0203(2) 0.21335(18) 0.19820(19) 0.0357(8) Uani 1 1 d .
H13A H -0.0503 0.2396 0.1673 0.043 Uiso 1 1 calc R
C11 C -0.0316(2) 0.14123(18) 0.20152(19) 0.0347(8) Uani 1 1 d .
C5 C 0.1143(3) 0.08217(19) 0.32998(19) 0.0380(8) Uani 1 1 d .
C10 C -0.0914(2) 0.09799(19) 0.1624(2) 0.0391(8) Uani 1 1 d .
C15 C 0.0362(3) 0.24596(19) 0.24150(19) 0.0363(8) Uani 1 1 d .
C4 C 0.1755(3) 0.1000(2) 0.3758(2) 0.0458(9) Uani 1 1 d .
H4A H 0.1872 0.1468 0.3846 0.055 Uiso 1 1 calc R
C8 C -0.2059(3) 0.0800(3) 0.0870(2) 0.0583(12) Uani 1 1 d .
H8A H -0.2461 0.0979 0.0577 0.070 Uiso 1 1 calc R
C6 C -0.1452(3) -0.0146(2) 0.1448(2) 0.0457(10) Uani 1 1 d .
H6A H -0.1435 -0.0625 0.1534 0.055 Uiso 1 1 calc R
C1 C 0.1366(3) -0.0368(2) 0.3507(2) 0.0473(10) Uani 1 1 d .
H1A H 0.1233 -0.0835 0.3427 0.057 Uiso 1 1 calc R
C3 C 0.2195(3) 0.0480(3) 0.4087(2) 0.0564(12) Uani 1 1 d .
H3A H 0.2623 0.0596 0.4386 0.068 Uiso 1 1 calc R
C7 C -0.2042(3) 0.0098(2) 0.1004(3) 0.0543(12) Uani 1 1 d .
H7A H -0.2423 -0.0207 0.0799 0.065 Uiso 1 1 calc R
C9 C -0.1481(3) 0.1241(2) 0.1168(2) 0.0485(10) Uani 1 1 d .
H9A H -0.1474 0.1715 0.1062 0.058 Uiso 1 1 calc R
C2 C 0.1997(3) -0.0211(3) 0.3969(3) 0.0572(12) Uani 1 1 d .
H2A H 0.2279 -0.0567 0.4193 0.069 Uiso 1 1 calc R
C17 C 0.0551(3) 0.35680(19) 0.1777(2) 0.0421(9) Uani 1 1 d .
H17A H 0.0400 0.3326 0.1397 0.051 Uiso 1 1 calc R
C20 C 0.0981(3) 0.4302(2) 0.2899(2) 0.0483(10) Uani 1 1 d .
H20A H 0.1121 0.4549 0.3279 0.058 Uiso 1 1 calc R
C19 C 0.0789(3) 0.4265(2) 0.1735(2) 0.0474(10) Uani 1 1 d .
H19A H 0.0795 0.4483 0.1326 0.057 Uiso 1 1 calc R
C16 C 0.0533(3) 0.32257(19) 0.2375(2) 0.0390(9) Uani 1 1 d .
C18 C 0.0741(3) 0.3605(2) 0.2945(2) 0.0450(9) Uani 1 1 d .
H18A H 0.0718 0.3388 0.3354 0.054 Uiso 1 1 calc R
C21 C 0.1018(3) 0.4645(2) 0.2285(3) 0.0465(10) Uani 1 1 d .
C22 C 0.1296(3) 0.5378(2) 0.2212(3) 0.0554(12) Uani 1 1 d .
H22A H 0.1402 0.5536 0.1787 0.067 Uiso 1 1 calc R
C24 C 0.1714(3) 0.6560(2) 0.2634(4) 0.0725(16) Uani 1 1 d U
C25 C 0.2118(3) 0.6814(2) 0.2078(4) 0.0827(18) Uani 1 1 d U
H25A H 0.2193 0.6517 0.1720 0.099 Uiso 1 1 calc R
C29 C 0.2287(4) 0.7944(3) 0.2572(5) 0.119(3) Uani 1 1 d U
H29A H 0.2463 0.8409 0.2551 0.143 Uiso 1 1 calc R
C27 C 0.2418(3) 0.7505(3) 0.2036(5) 0.105(3) Uani 1 1 d U
H27A H 0.2696 0.7666 0.1661 0.126 Uiso 1 1 calc R
C26 C 0.1609(4) 0.7006(3) 0.3166(4) 0.091(2) Uani 1 1 d U
H26A H 0.1345 0.6845 0.3547 0.110 Uiso 1 1 calc R
C28 C 0.1901(4) 0.7697(3) 0.3131(5) 0.119(3) Uani 1 1 d U
H28A H 0.1833 0.7993 0.3490 0.143 Uiso 1 1 calc R
C23 C 0.1410(3) 0.5829(2) 0.2695(3) 0.0622(13) Uani 1 1 d .
H23A H 0.1287 0.5671 0.3117 0.075 Uiso 1 1 calc R
C12 C 0.0688(2) 0.13324(19) 0.28829(18) 0.0352(8) Uani 1 1 d .
N3 N 0.0132(2) 0.10297(19) 0.24598(14) 0.0356(8) Uani 1 1 d .
O1W O -0.3841(4) 0.0526(4) 0.0000 0.100(2) Uani 1 2 d S
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'
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'
O O 0.0106 0.0060 '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
N3 Ru1 N3 178.98(17) 2 .
N3 Ru1 N2 79.04(12) 2 2
N3 Ru1 N2 100.24(13) . 2
N3 Ru1 N2 100.24(13) 2 .
N3 Ru1 N2 79.04(12) . .
N2 Ru1 N2 92.31(19) 2 .
N3 Ru1 N1 101.69(13) 2 .
N3 Ru1 N1 79.03(12) . .
N2 Ru1 N1 91.94(14) 2 .
N2 Ru1 N1 158.07(13) . .
N3 Ru1 N1 79.03(12) 2 2
N3 Ru1 N1 101.69(13) . 2
N2 Ru1 N1 158.07(13) 2 2
N2 Ru1 N1 91.94(14) . 2
N1 Ru1 N1 92.11(19) . 2
F14 P2 F14 91.3(4) . 6
F14 P2 F13 98.3(3) . .
F14 P2 F13 98.3(3) 6 .
F14 P2 F11 91.0(4) . .
F14 P2 F11 91.0(4) 6 .
F13 P2 F11 166.6(5) . .
F14 P2 F12 174.9(3) . 6
F14 P2 F12 91.5(3) 6 6
F13 P2 F12 85.5(3) . 6
F11 P2 F12 84.6(3) . 6
F14 P2 F12 91.5(3) . .
F14 P2 F12 174.9(3) 6 .
F13 P2 F12 85.5(3) . .
F11 P2 F12 84.6(3) . .
F12 P2 F12 85.5(3) 6 .
F4 P1 F4 76.0(9) 6_556 .
F4 P1 F1 168.8(10) 6_556 6_556
F4 P1 F1 109.7(8) . 6_556
F4 P1 F1 109.7(8) 6_556 .
F4 P1 F1 168.8(10) . .
F1 P1 F1 63.1(15) 6_556 .
F4 P1 F2 147.7(8) 6_556 .
F4 P1 F2 84.4(7) . .
F1 P1 F2 43.5(9) 6_556 .
F1 P1 F2 94.4(8) . .
F4 P1 F2 84.4(7) 6_556 6_556
F4 P1 F2 147.7(8) . 6_556
F1 P1 F2 94.4(8) 6_556 6_556
F1 P1 F2 43.5(9) . 6_556
F2 P1 F2 100.1(10) . 6_556
F4 P1 F5 88.8(7) 6_556 .
F4 P1 F5 88.8(7) . .
F1 P1 F5 100.8(9) 6_556 .
F1 P1 F5 100.8(9) . .
F2 P1 F5 65.1(7) . .
F2 P1 F5 65.1(7) 6_556 .
F4 P1 F3 70.4(6) 6_556 6_556
F4 P1 F3 104.9(6) . 6_556
F1 P1 F3 98.5(10) 6_556 6_556
F1 P1 F3 69.2(8) . 6_556
F2 P1 F3 140.4(9) . 6_556
F2 P1 F3 91.9(7) 6_556 6_556
F5 P1 F3 150.9(4) . 6_556
F4 P1 F3 104.9(6) 6_556 .
F4 P1 F3 70.4(6) . .
F1 P1 F3 69.2(8) 6_556 .
F1 P1 F3 98.5(10) . .
F2 P1 F3 91.9(7) . .
F2 P1 F3 140.4(9) 6_556 .
F5 P1 F3 150.9(4) . .
F3 P1 F3 57.5(8) 6_556 .
C1 N1 C5 118.1(4) . .
C1 N1 Ru1 127.7(3) . .
C5 N1 Ru1 114.2(3) . .
C6 N2 C10 117.8(4) . .
C6 N2 Ru1 127.9(3) . .
C10 N2 Ru1 114.3(2) . .
F2 F1 P1 68.4(10) 6_556 .
F2 F1 F1 109.3(11) 6_556 6_556
P1 F1 F1 58.4(8) . 6_556
F2 F1 F3 100.0(16) 6_556 6_556
P1 F1 F3 59.2(7) . 6_556
F1 F1 F3 90.1(6) 6_556 6_556
F1 F2 P1 68.2(6) 6_556 .
F1 F2 F5 117.0(11) 6_556 .
P1 F2 F5 60.5(6) . .
F3 F3 P1 61.3(4) 6_556 .
F3 F3 F1 89.9(6) 6_556 6_556
P1 F3 F1 51.6(5) . 6_556
F3 F3 F4 94.1(5) 6_556 .
P1 F3 F4 51.0(5) . .
F1 F3 F4 85.6(9) 6_556 .
P1 F4 F3 58.6(5) . .
P1 F5 F2 54.4(4) . .
P1 F5 F2 54.4(4) . 6_556
F2 F5 F2 86.8(10) . 6_556
C12 C14 C15 119.2(3) . .
C11 C13 C15 119.5(4) . .
N3 C11 C13 120.1(4) . .
N3 C11 C10 112.5(3) . .
C13 C11 C10 127.4(4) . .
N1 C5 C4 121.4(4) . .
N1 C5 C12 114.5(3) . .
C4 C5 C12 124.1(3) . .
N2 C10 C9 120.7(4) . .
N2 C10 C11 114.7(3) . .
C9 C10 C11 124.5(4) . .
C13 C15 C14 119.2(3) . .
C13 C15 C16 121.2(3) . .
C14 C15 C16 119.5(4) . .
C5 C4 C3 119.7(4) . .
C7 C8 C9 119.9(4) . .
N2 C6 C7 123.0(4) . .
N1 C1 C2 122.3(4) . .
C2 C3 C4 119.6(4) . .
C8 C7 C6 118.6(4) . .
C8 C9 C10 119.9(4) . .
C3 C2 C1 118.8(4) . .
C16 C17 C19 121.0(4) . .
C18 C20 C21 121.0(4) . .
C21 C19 C17 121.6(4) . .
C17 C16 C18 118.6(4) . .
C17 C16 C15 121.1(4) . .
C18 C16 C15 120.2(4) . .
C20 C18 C16 120.1(4) . .
C19 C21 C20 117.7(4) . .
C19 C21 C22 119.5(4) . .
C20 C21 C22 122.8(4) . .
C23 C22 C21 125.7(5) . .
C25 C24 C26 118.6(5) . .
C25 C24 C23 123.0(6) . .
C26 C24 C23 118.4(6) . .
C24 C25 C27 122.0(7) . .
C28 C29 C27 120.6(6) . .
C29 C27 C25 118.1(8) . .
C24 C26 C28 120.0(8) . .
C29 C28 C26 120.7(9) . .
C22 C23 C24 126.6(6) . .
N3 C12 C14 120.3(4) . .
N3 C12 C5 113.1(3) . .
C14 C12 C5 126.6(3) . .
C12 N3 C11 121.7(4) . .
C12 N3 Ru1 119.1(3) . .
C11 N3 Ru1 119.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N3 1.976(4) 2
Ru1 N3 1.976(4) .
Ru1 N2 2.062(3) 2
Ru1 N2 2.062(3) .
Ru1 N1 2.066(3) .
Ru1 N1 2.066(3) 2
P2 F14 1.510(4) .
P2 F14 1.510(4) 6
P2 F13 1.530(6) .
P2 F11 1.550(7) .
P2 F12 1.634(4) 6
P2 F12 1.634(4) .
P1 F4 1.470(7) 6_556
P1 F4 1.470(7) .
P1 F1 1.475(11) 6_556
P1 F1 1.475(11) .
P1 F2 1.477(8) .
P1 F2 1.477(8) 6_556
P1 F5 1.582(10) .
P1 F3 1.616(12) 6_556
P1 F3 1.616(12) .
N1 C1 1.347(5) .
N1 C5 1.375(5) .
N2 C6 1.352(5) .
N2 C10 1.374(5) .
F1 F2 1.09(2) 6_556
F1 F1 1.54(3) 6_556
F1 F3 1.758(18) 6_556
F2 F1 1.09(2) 6_556
F2 F5 1.649(18) .
F3 F3 1.55(2) 6_556
F3 F1 1.758(18) 6_556
F3 F4 1.784(16) .
F5 F2 1.649(18) 6_556
C14 C12 1.385(5) .
C14 C15 1.405(5) .
C13 C11 1.389(5) .
C13 C15 1.392(5) .
C11 N3 1.356(5) .
C11 C10 1.476(5) .
C5 C4 1.376(6) .
C5 C12 1.474(5) .
C10 C9 1.374(6) .
C15 C16 1.488(5) .
C4 C3 1.378(6) .
C8 C7 1.369(7) .
C8 C9 1.373(6) .
C6 C7 1.369(7) .
C1 C2 1.391(7) .
C3 C2 1.376(7) .
C17 C16 1.381(6) .
C17 C19 1.384(5) .
C20 C18 1.385(5) .
C20 C21 1.411(7) .
C19 C21 1.381(6) .
C16 C18 1.405(6) .
C21 C22 1.471(6) .
C22 C23 1.320(7) .
C24 C25 1.382(9) .
C24 C26 1.387(9) .
C24 C23 1.478(6) .
C25 C27 1.402(7) .
C29 C28 1.368(13) .
C29 C27 1.389(12) .
C26 C28 1.397(8) .
C12 N3 1.350(5) .
