#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/68/7026864.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_7026864
loop_
_publ_author_name
'Khairul, Wan M.'
'Fox, Mark A.'
'Schauer, Phil A.'
'Yufit, Dmitry S.'
'Albesa-Jové, David'
'Howard, Judith A. K.'
'Low, Paul J.'
_publ_section_title
;
 The electronic structures of diruthenium complexes containing an
 oligo(phenylene ethynylene) bridging ligand, and some related molecular
 structures.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11605
_journal_page_last               11615
_journal_paper_doi               10.1039/c0dt00809e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C28 H18 O2'
_chemical_formula_sum            'C28 H18 O2'
_chemical_formula_weight         386.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 115.26(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0449(3)
_cell_length_b                   7.1061(2)
_cell_length_c                   12.6949(3)
_cell_measurement_reflns_used    5642
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.19
_cell_measurement_theta_min      3.23
_cell_volume                     982.69(9)
_computing_cell_refinement       'SAINT Ver. 6.45 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.630 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.45'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12310
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0455
_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)+(0.0900P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                1987
_reflns_number_total             2380
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0dt00809e.txt
_cod_data_source_block           compound2_s142
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        982.70(9)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7026864
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
O1 O 0.40088(8) 0.30935(13) 0.62951(8) 0.0248(2) Uani 1 1 d
C1 C 1.25003(14) 0.1116(2) 0.28994(14) 0.0357(4) Uani 1 1 d
C2 C 1.17613(12) 0.12326(19) 0.32246(11) 0.0258(3) Uani 1 1 d
C3 C 1.07361(11) 0.14659(18) 0.35645(11) 0.0230(3) Uani 1 1 d
C4 C 0.95203(11) 0.10609(19) 0.27570(12) 0.0236(3) Uani 1 1 d
C5 C 0.85597(12) 0.1465(2) 0.30516(12) 0.0252(3) Uani 1 1 d
C6 C 0.87747(11) 0.22834(18) 0.41236(11) 0.0224(3) Uani 1 1 d
C7 C 0.99857(12) 0.2616(2) 0.49327(12) 0.0246(3) Uani 1 1 d
C8 C 1.09593(11) 0.22297(18) 0.46662(11) 0.0222(3) Uani 1 1 d
C9 C 0.77583(12) 0.28795(18) 0.43765(11) 0.0242(3) Uani 1 1 d
C10 C 0.69521(12) 0.34740(19) 0.45684(11) 0.0237(3) Uani 1 1 d
C11 C 0.59589(10) 0.42378(18) 0.47859(10) 0.0211(3) Uani 1 1 d
C12 C 0.54684(11) 0.32261(18) 0.54349(11) 0.0213(3) Uani 1 1 d
C13 C 0.45195(11) 0.39771(18) 0.56529(10) 0.0204(3) Uani 1 1 d
C14 C 0.43604(14) 0.1189(2) 0.66258(15) 0.0320(3) Uani 1 1 d
H1 H 1.308(3) 0.104(4) 0.245(3) 0.099(9) Uiso 1 1 d
H4 H 0.9412(14) 0.056(3) 0.2099(15) 0.029(4) Uiso 1 1 d
H5 H 0.7743(16) 0.122(3) 0.2482(15) 0.032(4) Uiso 1 1 d
H7 H 1.0172(15) 0.322(2) 0.5693(15) 0.031(4) Uiso 1 1 d
H8 H 1.1735(16) 0.243(2) 0.5187(15) 0.029(4) Uiso 1 1 d
H12 H 0.5806(14) 0.200(2) 0.5724(14) 0.024(4) Uiso 1 1 d
H141 H 0.3879(16) 0.078(3) 0.7071(16) 0.041(5) Uiso 1 1 d
H142 H 0.5262(19) 0.113(3) 0.7175(18) 0.049(5) Uiso 1 1 d
H143 H 0.4140(17) 0.041(3) 0.5924(17) 0.043(5) Uiso 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'
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
_geom_angle_publ_flag
C13 O1 C14 117.33(10) . . yes
C2 C1 H1 170.5(17) . . ?
C1 C2 C3 175.51(15) . . yes
C4 C3 C8 119.74(11) . . yes
C4 C3 C2 120.04(11) . . yes
C8 C3 C2 120.04(11) . . yes
C5 C4 C3 119.13(12) . . yes
C5 C4 H4 123.1(10) . . ?
C3 C4 H4 117.8(10) . . ?
C4 C5 C6 121.21(12) . . yes
C4 C5 H5 117.7(10) . . ?
C6 C5 H5 121.0(10) . . ?
C5 C6 C7 119.10(11) . . yes
C5 C6 C9 120.79(11) . . yes
C7 C6 C9 120.03(11) . . yes
C8 C7 C6 121.01(12) . . yes
C8 C7 H7 117.6(10) . . ?
C6 C7 H7 121.3(10) . . ?
C7 C8 C3 119.72(11) . . yes
C7 C8 H8 121.1(11) . . ?
C3 C8 H8 119.2(11) . . ?
C10 C9 C6 175.85(14) . . yes
C9 C10 C11 178.72(14) . . yes
C12 C11 C13 119.46(11) . 3_666 yes
C12 C11 C10 120.78(12) . . yes
C13 C11 C10 119.76(11) 3_666 . yes
C13 C12 C11 120.57(12) . . yes
C13 C12 H12 121.3(9) . . ?
C11 C12 H12 118.2(9) . . ?
O1 C13 C12 124.02(12) . . yes
O1 C13 C11 116.00(10) . 3_666 yes
C12 C13 C11 119.97(11) . 3_666 yes
O1 C14 H141 105.5(11) . . ?
O1 C14 H142 110.0(12) . . ?
H141 C14 H142 107.8(15) . . ?
O1 C14 H143 109.6(11) . . ?
H141 C14 H143 110.4(16) . . ?
H142 C14 H143 113.3(15) . . ?
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
O1 C13 1.3658(14) . yes
O1 C14 1.4264(17) . yes
C1 C2 1.1327(19) . yes
C1 H1 1.08(3) . ?
C2 C3 1.4810(17) . yes
C3 C4 1.4132(18) . yes
C3 C8 1.4150(18) . yes
C4 C5 1.3895(16) . yes
C4 H4 0.865(18) . ?
C5 C6 1.3986(18) . yes
C5 H5 0.956(18) . ?
C6 C7 1.4000(18) . yes
C6 C9 1.4549(17) . yes
C7 C8 1.3796(17) . yes
C7 H7 0.992(17) . ?
C8 H8 0.895(18) . ?
C9 C10 1.1759(18) . yes
C10 C11 1.4435(16) . yes
C11 C12 1.4000(17) . yes
C11 C13 1.4062(18) 3_666 yes
C12 C13 1.3920(16) . yes
C12 H12 0.965(17) . ?
C13 C11 1.4062(18) 3_666 ?
C14 H141 1.010(18) . ?
C14 H142 1.01(2) . ?
C14 H143 0.98(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101454137
