#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:32:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179850 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/46/7014665.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_7014665
loop_
_publ_author_name
'Dai, Feng-Rong'
'Wu, Wen-Jun'
'Wang, Qi-Wei'
'Tian, He'
'Wong, Wai-Yeung'
_publ_section_title
;
 Heteroleptic ruthenium complexes containing uncommon
 5,5'-disubstituted-2,2'-bipyridine chromophores for dye-sensitized
 solar cells.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2314
_journal_page_last               2323
_journal_paper_doi               10.1039/c0dt01043j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C46 H34 N4'
_chemical_formula_sum            'C46 H34 N4'
_chemical_formula_weight         642.77
_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                 128.422(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9729(15)
_cell_length_b                   25.621(3)
_cell_length_c                   11.2567(11)
_cell_measurement_reflns_used    3138
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.72
_cell_volume                     3383.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Smart 1000 CCD'
_diffrn_measurement_method       'ω and φ 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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10474
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0585
_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)+(0.1049P)²+0.7853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                2535
_reflns_number_total             4042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01043J.TXT
_cod_data_source_block           L2
_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.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3383.1(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7014665
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
N1 N 1.0000 -0.23703(8) 0.2500 0.0491(6) Uani 1 2 d S . .
N2 N 1.06947(16) 0.06726(6) 0.38508(19) 0.0453(4) Uani 0.50 1 d P . .
N3 N 1.07280(15) 0.17681(6) 0.3835(2) 0.0438(4) Uani 0.50 1 d P . .
N4 N 1.0000 0.48150(7) 0.2500 0.0438(5) Uani 1 2 d S . .
C1 C 0.92280(18) -0.26381(7) 0.2610(2) 0.0457(5) Uani 1 1 d . . .
C2 C 0.9540(2) -0.31030(7) 0.3418(3) 0.0610(6) Uani 1 1 d . . .
H2A H 1.0270 -0.3237 0.3921 0.073 Uiso 1 1 calc R . .
C3 C 0.8751(4) -0.33649(8) 0.3467(4) 0.0866(11) Uani 1 1 d . . .
H3A H 0.8957 -0.3679 0.3994 0.104 Uiso 1 1 calc R . .
C4 C 0.7674(3) -0.31706(12) 0.2756(4) 0.0858(10) Uani 1 1 d . . .
H4A H 0.7153 -0.3354 0.2788 0.103 Uiso 1 1 calc R . .
C5 C 0.7366(2) -0.26978(11) 0.1985(3) 0.0715(7) Uani 1 1 d . . .
H5A H 0.6645 -0.2558 0.1523 0.086 Uiso 1 1 calc R . .
C6 C 0.81425(19) -0.24366(9) 0.1913(3) 0.0564(6) Uani 1 1 d . . .
H6A H 0.7935 -0.2122 0.1392 0.068 Uiso 1 1 calc R . .
C7 C 1.0000 -0.18148(9) 0.2500 0.0401(6) Uani 1 2 d S . .
C8 C 0.99034(17) -0.15421(6) 0.1359(2) 0.0422(5) Uani 1 1 d . . .
H8A H 0.9843 -0.1723 0.0596 0.051 Uiso 1 1 calc R . .
C9 C 0.98962(16) -0.10001(6) 0.1357(2) 0.0398(4) Uani 1 1 d . . .
H9A H 0.9821 -0.0820 0.0582 0.048 Uiso 1 1 calc R . .
C10 C 1.0000 -0.07227(9) 0.2500 0.0358(5) Uani 1 2 d S . .
C11 C 1.0000 -0.01421(9) 0.2500 0.0365(5) Uani 1 2 d S . .
C12 C 1.06898(18) 0.01424(7) 0.3833(2) 0.0464(5) Uani 1 1 d . . .
H12A H 1.1166 -0.0036 0.4748 0.056 Uiso 1 1 calc R . .
C13 C 1.06947(16) 0.06726(6) 0.38508(19) 0.0453(4) Uani 0.50 1 d P . .
H13A H 1.1160 0.0855 0.4760 0.054 Uiso 0.50 1 calc PR . .
C14 C 1.0000 0.09314(9) 0.2500 0.0358(5) Uani 1 2 d S . .
C15 C 1.0000 0.15102(9) 0.2500 0.0379(6) Uani 1 2 d S . .
C16 C 1.07280(15) 0.17681(6) 0.3835(2) 0.0438(4) Uani 0.50 1 d P . .
H16A H 1.1217 0.1584 0.4737 0.053 Uiso 0.50 1 calc PR . .
C17 C 1.07312(18) 0.22989(7) 0.3834(2) 0.0456(5) Uani 1 1 d . . .
H17A H 1.1234 0.2476 0.4745 0.055 Uiso 1 1 calc R . .
C18 C 1.0000 0.25846(9) 0.2500 0.0399(6) Uani 1 2 d S . .
C19 C 1.0000 0.31631(9) 0.2500 0.0381(6) Uani 1 2 d S . .
C20 C 1.10186(16) 0.34428(6) 0.3315(2) 0.0416(4) Uani 1 1 d . . .
H20A H 1.1708 0.3264 0.3871 0.050 Uiso 1 1 calc R . .
C21 C 1.10197(16) 0.39838(7) 0.3310(2) 0.0413(4) Uani 1 1 d . . .
H21A H 1.1709 0.4163 0.3853 0.050 Uiso 1 1 calc R . .
C22 C 1.0000 0.42616(9) 0.2500 0.0389(6) Uani 1 2 d S . .
C23 C 0.91845(17) 0.50945(7) 0.1141(2) 0.0427(5) Uani 1 1 d . . .
C24 C 0.88417(18) 0.49103(8) -0.0239(2) 0.0507(5) Uani 1 1 d . . .
H24A H 0.9120 0.4593 -0.0287 0.061 Uiso 1 1 calc R . .
C25 C 0.80841(19) 0.51958(10) -0.1556(3) 0.0617(6) Uani 1 1 d . . .
H25A H 0.7844 0.5066 -0.2484 0.074 Uiso 1 1 calc R . .
C26 C 0.7687(2) 0.56745(10) -0.1483(3) 0.0690(7) Uani 1 1 d . . .
H26A H 0.7213 0.5876 -0.2352 0.083 Uiso 1 1 calc R . .
C27 C 0.79982(19) 0.58485(8) -0.0119(3) 0.0609(7) Uani 1 1 d . . .
H27A H 0.7706 0.6162 -0.0077 0.073 Uiso 1 1 calc R . .
C28 C 0.87360(18) 0.55644(7) 0.1184(3) 0.0490(5) Uani 1 1 d . . .
H28A H 0.8937 0.5686 0.2099 0.059 Uiso 1 1 calc R . .
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'
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
C1 N1 C1 121.9(2) . 2_755 ?
C1 N1 C7 119.03(10) . . ?
C1 N1 C7 119.03(10) 2_755 . ?
C22 N4 C23 120.24(10) . 2_755 ?
C22 N4 C23 120.24(10) . . ?
C23 N4 C23 119.5(2) 2_755 . ?
C2 C1 C6 119.0(2) . . ?
C2 C1 N1 120.81(19) . . ?
C6 C1 N1 120.16(17) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 H6A 119.5 . . ?
C1 C6 H6A 119.5 . . ?
C8 C7 C8 119.6(2) 2_755 . ?
C8 C7 N1 120.22(11) 2_755 . ?
C8 C7 N1 120.22(11) . . ?
C9 C8 C7 120.08(17) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.85(17) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C9 C10 C9 118.6(2) . 2_755 ?
C9 C10 C11 120.72(11) . . ?
C9 C10 C11 120.72(11) 2_755 . ?
C12 C11 C12 116.6(2) . 2_755 ?
C12 C11 C10 121.70(11) . . ?
C12 C11 C10 121.70(11) 2_755 . ?
C11 C12 H12A 118.8 . . ?
C13 C14 N2 0.0(2) 2_755 2_755 ?
C13 C14 N2 121.9(2) 2_755 . ?
N2 C14 N2 121.9(2) 2_755 . ?
C13 C14 C15 119.03(10) 2_755 . ?
N2 C14 C15 119.03(10) 2_755 . ?
N2 C14 C15 119.03(10) . . ?
N3 C15 C16 121.8(2) . 2_755 ?
N3 C15 N3 121.8(2) . 2_755 ?
C16 C15 N3 0.0(2) 2_755 2_755 ?
N3 C15 C14 119.08(11) . . ?
C16 C15 C14 119.08(11) 2_755 . ?
N3 C15 C14 119.08(11) 2_755 . ?
C18 C17 H17A 119.2 . . ?
C17 C18 C17 116.7(2) 2_755 . ?
C17 C18 C19 121.66(11) 2_755 . ?
C17 C18 C19 121.66(11) . . ?
C20 C19 C20 118.1(2) . 2_755 ?
C20 C19 C18 120.95(11) . . ?
C20 C19 C18 120.95(11) 2_755 . ?
C21 C20 C19 121.01(17) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C22 120.68(18) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C21 C22 C21 118.5(2) 2_755 . ?
C21 C22 N4 120.74(11) 2_755 . ?
C21 C22 N4 120.74(11) . . ?
C24 C23 C28 118.93(18) . . ?
C24 C23 N4 120.55(16) . . ?
C28 C23 N4 120.51(18) . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C27 C28 C23 120.4(2) . . ?
C27 C28 H28A 119.8 . . ?
C23 C28 H28A 119.8 . . ?
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
N1 C1 1.414(2) . ?
N1 C1 1.414(2) 2_755 ?
N1 C7 1.423(3) . ?
N2 C14 1.367(2) . ?
N3 C15 1.359(2) . ?
N4 C22 1.418(3) . ?
N4 C23 1.422(2) 2_755 ?
N4 C23 1.422(2) . ?
C1 C2 1.392(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.389(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.373(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.391(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.387(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.388(2) 2_755 ?
C7 C8 1.388(2) . ?
C8 C9 1.389(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.391(2) . ?
C9 H9A 0.9300 . ?
C10 C9 1.391(2) 2_755 ?
C10 C11 1.488(3) . ?
C11 C12 1.387(2) . ?
C11 C12 1.387(2) 2_755 ?
C12 H12A 0.9300 . ?
C14 C13 1.367(2) 2_755 ?
C14 N2 1.367(2) 2_755 ?
C14 C15 1.483(3) . ?
C15 C16 1.359(2) 2_755 ?
C15 N3 1.359(2) 2_755 ?
C17 C18 1.395(2) . ?
C17 H17A 0.9300 . ?
C18 C17 1.395(2) 2_755 ?
C18 C19 1.482(3) . ?
C19 C20 1.394(2) . ?
C19 C20 1.394(2) 2_755 ?
C20 C21 1.386(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.392(2) . ?
C21 H21A 0.9300 . ?
C22 C21 1.392(2) 2_755 ?
C23 C24 1.381(3) . ?
C23 C28 1.394(2) . ?
C24 C25 1.389(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.388(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.372(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.374(3) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
