#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:24:55 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/89/7038950.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_7038950
loop_
_publ_author_name
'Bera, Sachinath'
'Maity, Suvendu'
'Weyhermüller, Thomas'
'Ghosh, Prasanta'
_publ_section_title
;
 Radical non-radical states of the [Ru(PIQ)] core in complexes (PIQ =
 9,10-phenanthreneiminoquinone).
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8236
_journal_page_last               8247
_journal_paper_doi               10.1039/c6dt00091f
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'dichloromethane, toluene'
_chemical_formula_sum            'C50 H39 Cl2 N O P2 Ru'
_chemical_formula_weight         903.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_block_code                FNG-PG-507-93
_audit_creation_date             2012-10-26
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-16 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.798(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.1458(8)
_cell_length_b                   11.4130(12)
_cell_length_c                   17.5198(14)
_cell_measurement_reflns_used    39374
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0963
_cell_measurement_theta_min      2.6239
_cell_volume                     5175.3(8)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_molecular_graphics    'XP 5.03,ShelXTL Program Suite(Siemens 1994)'
_computing_publication_material  'CIFTAB, (Sheldrick 2013'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36548
_diffrn_reflns_theta_full        33.13
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.96497
_exptl_absorpt_correction_T_min  0.90550
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.926
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         9805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0463
_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)+(0.0578P)²+5.5895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                7645
_reflns_number_total             9805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00091f2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038948--7038953.cif.
;
_cod_original_cell_volume        5175.2(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7038950
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
O1 O 0.48313(6) 1.47103(13) 0.80061(10) 0.0159(3) Uani 0.50 1 d P A 1
N1 N 0.48313(6) 1.47103(13) 0.80061(10) 0.0159(3) Uani 0.50 1 d P A .
H1 H 0.4712 1.4808 0.8355 0.019 Uiso 0.50 1 calc PR . .
Ru Ru 0.5000 1.606752(17) 0.7500 0.01278(6) Uani 1 2 d S . .
Cl1 Cl 0.476003(19) 1.74359(4) 0.82312(3) 0.01750(9) Uani 1 1 d . A .
C2 C 0.49057(8) 1.36824(16) 0.77956(13) 0.0152(3) Uani 1 1 d . . .
C3 C 0.48232(8) 1.25926(17) 0.81205(13) 0.0174(4) Uani 1 1 d . A .
C4 C 0.46699(8) 1.25929(18) 0.87357(15) 0.0208(4) Uani 1 1 d . . .
H4 H 0.4600 1.3315 0.8917 0.025 Uiso 1 1 calc R A .
C5 C 0.46192(9) 1.1555(2) 0.90802(16) 0.0252(4) Uani 1 1 d . A .
H5 H 0.4524 1.1560 0.9510 0.030 Uiso 1 1 calc R . .
C6 C 0.47089(9) 1.05021(19) 0.87931(17) 0.0263(4) Uani 1 1 d . . .
H6 H 0.4672 0.9784 0.9025 0.032 Uiso 1 1 calc R A .
C7 C 0.48526(9) 1.04895(18) 0.81694(15) 0.0223(4) Uani 1 1 d . A .
H7 H 0.4907 0.9760 0.7976 0.027 Uiso 1 1 calc R . .
C8 C 0.49178(8) 1.15294(17) 0.78221(14) 0.0180(4) Uani 1 1 d . . .
P10 P 0.587896(19) 1.61149(4) 0.88210(3) 0.01496(10) Uani 1 1 d . A .
C11 C 0.59586(9) 1.49104(18) 0.95700(14) 0.0209(4) Uani 1 1 d . . .
C12 C 0.62249(10) 1.3892(2) 0.96447(17) 0.0299(5) Uani 1 1 d . A .
H12 H 0.6409 1.3841 0.9358 0.036 Uiso 1 1 calc R . .
C13 C 0.62195(11) 1.2942(2) 1.0147(2) 0.0416(7) Uani 1 1 d . . .
H13 H 0.6403 1.2246 1.0203 0.050 Uiso 1 1 calc R A .
C14 C 0.59517(11) 1.3006(3) 1.05599(19) 0.0446(8) Uani 1 1 d . A .
H14 H 0.5951 1.2358 1.0900 0.053 Uiso 1 1 calc R . .
C15 C 0.56842(11) 1.4011(3) 1.04796(17) 0.0407(7) Uani 1 1 d . . .
H15 H 0.5500 1.4051 1.0765 0.049 Uiso 1 1 calc R A .
C16 C 0.56811(10) 1.4965(2) 0.99872(15) 0.0290(5) Uani 1 1 d . A .
H16 H 0.5493 1.5652 0.9931 0.035 Uiso 1 1 calc R . .
C21 C 0.64094(8) 1.58962(17) 0.86708(14) 0.0182(4) Uani 1 1 d . . .
C22 C 0.63209(10) 1.5462(3) 0.78601(17) 0.0355(6) Uani 1 1 d . A .
H22 H 0.5977 1.5328 0.7354 0.043 Uiso 1 1 calc R . .
C23 C 0.67301(11) 1.5219(3) 0.7776(2) 0.0444(7) Uani 1 1 d . . .
H23 H 0.6664 1.4916 0.7215 0.053 Uiso 1 1 calc R A .
C24 C 0.72312(10) 1.5417(3) 0.85014(18) 0.0345(6) Uani 1 1 d . A .
H24 H 0.7510 1.5248 0.8441 0.041 Uiso 1 1 calc R . .
C25 C 0.73291(10) 1.5862(3) 0.93173(18) 0.0366(6) Uani 1 1 d . . .
H25 H 0.7675 1.5997 0.9819 0.044 Uiso 1 1 calc R A .
C26 C 0.69194(9) 1.6112(2) 0.94017(16) 0.0311(5) Uani 1 1 d . A .
H26 H 0.6987 1.6431 0.9959 0.037 Uiso 1 1 calc R . .
C31 C 0.60801(8) 1.74180(18) 0.95445(13) 0.0186(4) Uani 1 1 d . . .
C32 C 0.59554(9) 1.85070(19) 0.91268(16) 0.0253(4) Uani 1 1 d . A .
H32 H 0.5760 1.8561 0.8476 0.030 Uiso 1 1 calc R . .
C33 C 0.61135(10) 1.9519(2) 0.96518(18) 0.0313(5) Uani 1 1 d . . .
H33 H 0.6027 2.0263 0.9360 0.038 Uiso 1 1 calc R A .
C34 C 0.63967(9) 1.9451(2) 1.06018(18) 0.0317(5) Uani 1 1 d . A .
H34 H 0.6501 2.0146 1.0959 0.038 Uiso 1 1 calc R . .
C35 C 0.65269(9) 1.8372(2) 1.10271(16) 0.0308(5) Uani 1 1 d . . .
H35 H 0.6724 1.8324 1.1678 0.037 Uiso 1 1 calc R A .
C36 C 0.63697(9) 1.7351(2) 1.05014(15) 0.0254(4) Uani 1 1 d . A .
H36 H 0.6460 1.6608 1.0795 0.031 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0400
0.00 0.00 -1.00 0.0400
0.00 1.00 0.00 0.1000
0.00 -1.00 0.00 0.1000
-1.00 0.00 0.00 0.1000
1.00 0.00 0.00 0.0800
-3.00 -1.00 0.00 0.0950
3.00 2.00 0.00 0.0900
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
C2 O1 Ru 116.48(12) . .
N1 Ru O1 0.00(5) 2_656 2_656
N1 Ru O1 78.13(8) 2_656 .
O1 Ru O1 78.13(8) 2_656 .
N1 Ru Cl1 169.90(4) 2_656 .
O1 Ru Cl1 169.90(4) 2_656 .
O1 Ru Cl1 91.77(4) . .
N1 Ru Cl1 91.77(4) 2_656 2_656
O1 Ru Cl1 91.77(4) 2_656 2_656
O1 Ru Cl1 169.90(4) . 2_656
Cl1 Ru Cl1 98.33(2) . 2_656
N1 Ru P10 90.28(5) 2_656 .
O1 Ru P10 90.28(5) 2_656 .
O1 Ru P10 91.71(5) . .
Cl1 Ru P10 89.855(17) . .
Cl1 Ru P10 88.464(18) 2_656 .
N1 Ru P10 91.71(5) 2_656 2_656
O1 Ru P10 91.71(5) 2_656 2_656
O1 Ru P10 90.28(5) . 2_656
Cl1 Ru P10 88.462(18) . 2_656
Cl1 Ru P10 89.854(18) 2_656 2_656
P10 Ru P10 177.43(3) . 2_656
O1 C2 C2 114.45(11) . 2_656
O1 C2 C3 124.71(17) . .
C2 C2 C3 120.82(11) 2_656 .
C4 C3 C8 120.96(18) . .
C4 C3 C2 120.86(18) . .
C8 C3 C2 118.15(17) . .
C5 C4 C3 120.5(2) . .
C4 C5 C6 119.3(2) . .
C5 C6 C7 120.7(2) . .
C6 C7 C8 121.4(2) . .
C7 C8 C3 117.12(18) . .
C7 C8 C8 121.91(12) . 2_656
C3 C8 C8 120.96(11) . 2_656
C11 P10 C31 104.98(10) . .
C11 P10 C21 103.24(10) . .
C31 P10 C21 102.87(10) . .
C11 P10 Ru 107.58(7) . .
C31 P10 Ru 116.95(7) . .
C21 P10 Ru 119.56(7) . .
C12 C11 C16 119.6(2) . .
C12 C11 P10 122.27(18) . .
C16 C11 P10 117.62(17) . .
C11 C12 C13 119.3(3) . .
C14 C13 C12 120.7(3) . .
C13 C14 C15 120.0(2) . .
C14 C15 C16 120.8(3) . .
C15 C16 C11 119.6(3) . .
C22 C21 C26 118.7(2) . .
C22 C21 P10 121.20(17) . .
C26 C21 P10 120.02(16) . .
C21 C22 C23 120.7(2) . .
C24 C23 C22 120.3(2) . .
C23 C24 C25 120.0(2) . .
C24 C25 C26 119.8(2) . .
C25 C26 C21 120.4(2) . .
C32 C31 C36 119.22(19) . .
C32 C31 P10 118.55(15) . .
C36 C31 P10 122.20(17) . .
C31 C32 C33 120.4(2) . .
C32 C33 C34 120.3(2) . .
C35 C34 C33 119.9(2) . .
C34 C35 C36 120.0(2) . .
C35 C36 C31 120.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.289(2) .
O1 Ru 1.9950(15) .
Ru N1 1.9950(15) 2_656
Ru O1 1.9950(15) 2_656
Ru Cl1 2.3882(5) .
Ru Cl1 2.3882(5) 2_656
Ru P10 2.4093(5) .
Ru P10 2.4094(5) 2_656
C2 C2 1.447(4) 2_656
C2 C3 1.449(3) .
C3 C4 1.401(3) .
C3 C8 1.416(3) .
C4 C5 1.378(3) .
C5 C6 1.390(3) .
C6 C7 1.392(3) .
C7 C8 1.399(3) .
C8 C8 1.476(4) 2_656
P10 C11 1.820(2) .
P10 C31 1.824(2) .
P10 C21 1.829(2) .
C11 C12 1.391(3) .
C11 C16 1.410(3) .
C12 C13 1.403(3) .
C13 C14 1.376(5) .
C14 C15 1.378(5) .
C15 C16 1.386(3) .
C21 C22 1.380(3) .
C21 C26 1.400(3) .
C22 C23 1.390(3) .
C23 C24 1.377(4) .
C24 C25 1.382(4) .
C25 C26 1.393(3) .
C31 C32 1.384(3) .
C31 C36 1.395(3) .
C32 C33 1.385(3) .
C33 C34 1.386(4) .
C34 C35 1.378(4) .
C35 C36 1.394(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.119 0.168 757 146 ' '
2 0.750 -0.115 0.398 757 146 ' '
