#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:39:21 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179487 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/84/4338496.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_4338496
loop_
_publ_author_name
'Ghosh, Prabir'
'Mondal, Prasenjit'
'Ray, Ritwika'
'Das, Ankita'
'Bag, Sukdev'
'Mobin, Shaikh M.'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Significant Influence of Coligands Toward Varying Coordination Modes of
 2,2'-Bipyridine-3,3'-diol in Ruthenium Complexes.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6094
_journal_page_last               6106
_journal_paper_doi               10.1021/ic5004676
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C32 H24 N8 O3 Ru'
_chemical_formula_weight         669.66
_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                 133.66(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.758(5)
_cell_length_b                   13.8947(16)
_cell_length_c                   15.663(4)
_cell_measurement_reflns_used    4295
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.5753
_cell_measurement_theta_min      2.9963
_cell_volume                     2953(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10730
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.9233
_exptl_absorpt_correction_T_min  0.8783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0451
_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)+(0.0598P)²+2.9778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                2259
_reflns_number_total             2598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5004676_si_002.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/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338496--4338499.cif.
;
_cod_original_cell_volume        2953.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4338496
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
Ru1 Ru 0.5000 0.43909(3) 0.7500 0.04177(19) Uani 1 2 d S
O1 O 0.43156(19) 0.33214(19) 0.7611(3) 0.0514(7) Uani 1 1 d .
N1 N 0.6129(2) 0.4387(2) 0.9294(3) 0.0452(8) Uani 1 1 d .
N2 N 0.5182(3) 0.5618(2) 0.9121(3) 0.0483(8) Uani 1 1 d .
N3 N 0.4626(2) 0.5418(2) 0.8005(3) 0.0425(7) Uani 1 1 d .
N4 N 0.5490(3) 0.0982(3) 0.8703(4) 0.0700(11) Uani 1 1 d .
C1 C 0.6906(3) 0.3791(4) 0.9963(4) 0.0631(12) Uani 1 1 d .
H1 H 0.7005 0.3350 0.9589 0.076 Uiso 1 1 calc R
C2 C 0.7554(3) 0.3801(5) 1.1156(4) 0.0759(15) Uani 1 1 d .
H2 H 0.8090 0.3361 1.1605 0.091 Uiso 1 1 calc R
C3 C 0.7438(4) 0.4453(4) 1.1725(4) 0.0774(17) Uani 1 1 d .
H3 H 0.7898 0.4472 1.2563 0.093 Uiso 1 1 calc R
C4 C 0.6642(3) 0.5074(4) 1.1055(4) 0.0630(12) Uani 1 1 d .
H4 H 0.6542 0.5527 1.1418 0.076 Uiso 1 1 calc R
C5 C 0.5992(3) 0.5016(3) 0.9832(3) 0.0478(9) Uani 1 1 d .
C6 C 0.3816(3) 0.6083(3) 0.7262(3) 0.0490(10) Uani 1 1 d .
C7 C 0.3957(4) 0.7064(3) 0.7483(4) 0.0693(13) Uani 1 1 d .
H7 H 0.4594 0.7315 0.8127 0.083 Uiso 1 1 calc R
C8 C 0.3151(5) 0.7672(4) 0.6747(5) 0.0886(18) Uani 1 1 d .
H8 H 0.3239 0.8345 0.6891 0.106 Uiso 1 1 calc R
C9 C 0.2233(4) 0.7321(4) 0.5822(5) 0.0824(17) Uani 1 1 d .
H9 H 0.1685 0.7745 0.5342 0.099 Uiso 1 1 calc R
C10 C 0.2103(4) 0.6350(4) 0.5586(5) 0.0718(14) Uani 1 1 d .
H10 H 0.1466 0.6107 0.4931 0.086 Uiso 1 1 calc R
C11 C 0.2893(3) 0.5724(3) 0.6293(4) 0.0563(11) Uani 1 1 d .
H11 H 0.2804 0.5056 0.6118 0.068 Uiso 1 1 calc R
C12 C 0.5628(5) 0.0934(4) 0.9652(5) 0.0838(17) Uani 1 1 d .
H12 H 0.5904 0.0362 1.0111 0.101 Uiso 1 1 calc R
C13 C 0.5392(5) 0.1669(4) 1.0006(5) 0.0811(16) Uani 1 1 d .
H13 H 0.5503 0.1605 1.0694 0.097 Uiso 1 1 calc R
C14 C 0.4993(3) 0.2492(3) 0.9349(4) 0.0612(12) Uani 1 1 d .
H14 H 0.4840 0.3016 0.9591 0.073 Uiso 1 1 calc R
C15 C 0.4810(3) 0.2565(3) 0.8331(3) 0.0460(9) Uani 1 1 d .
C16 C 0.5094(3) 0.1789(3) 0.8051(4) 0.0490(9) Uani 1 1 d .
O101 O 0.5000 -0.0852(6) 0.7500 0.223(6) 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'
O O 0.0106 0.0060 '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
N3 Ru1 N3 87.79(18) . 2_656
N3 Ru1 N1 76.65(13) . .
N3 Ru1 N1 103.58(13) 2_656 .
N3 Ru1 N1 103.58(13) . 2_656
N3 Ru1 N1 76.65(13) 2_656 2_656
N1 Ru1 N1 179.69(17) . 2_656
N3 Ru1 O1 94.20(13) . .
N3 Ru1 O1 166.55(12) 2_656 .
N1 Ru1 O1 89.81(12) . .
N1 Ru1 O1 89.96(13) 2_656 .
N3 Ru1 O1 166.55(12) . 2_656
N3 Ru1 O1 94.20(13) 2_656 2_656
N1 Ru1 O1 89.96(12) . 2_656
N1 Ru1 O1 89.81(12) 2_656 2_656
O1 Ru1 O1 86.96(15) . 2_656
C15 O1 Ru1 122.1(2) . .
C1 N1 C5 118.8(4) . .
C1 N1 Ru1 127.8(3) . .
C5 N1 Ru1 113.1(3) . .
N3 N2 C5 111.6(3) . .
N2 N3 C6 111.6(3) . .
N2 N3 Ru1 120.8(3) . .
C6 N3 Ru1 127.3(2) . .
C12 N4 C16 118.2(4) . .
N1 C1 C2 121.8(5) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C1 C2 C3 120.2(5) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 119.0(5) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 118.0(5) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
N1 C5 N2 117.6(3) . .
N1 C5 C4 122.1(4) . .
N2 C5 C4 120.3(4) . .
C7 C6 C11 120.4(4) . .
C7 C6 N3 121.1(4) . .
C11 C6 N3 118.4(4) . .
C6 C7 C8 118.7(5) . .
C6 C7 H7 120.6 . .
C8 C7 H7 120.6 . .
C9 C8 C7 121.2(5) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C8 C9 C10 119.8(5) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C9 C10 C11 120.6(5) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C10 C11 C6 119.2(5) . .
C10 C11 H11 120.4 . .
C6 C11 H11 120.4 . .
N4 C12 C13 123.2(5) . .
N4 C12 H12 118.4 . .
C13 C12 H12 118.4 . .
C14 C13 C12 118.8(5) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C13 C14 C15 119.9(4) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
O1 C15 C14 120.2(4) . .
O1 C15 C16 122.2(4) . .
C14 C15 C16 117.4(4) . .
N4 C16 C15 122.4(4) . .
N4 C16 C16 116.1(3) . 2_656
C15 C16 C16 121.4(3) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N3 1.980(3) .
Ru1 N3 1.980(3) 2_656
Ru1 N1 2.040(4) .
Ru1 N1 2.040(4) 2_656
Ru1 O1 2.048(3) .
Ru1 O1 2.048(3) 2_656
O1 C15 1.339(5) .
N1 C1 1.342(5) .
N1 C5 1.357(5) .
N2 N3 1.305(5) .
N2 C5 1.383(5) .
N3 C6 1.440(5) .
N4 C12 1.323(6) .
N4 C16 1.343(5) .
C1 C2 1.354(7) .
C1 H1 0.9500 .
C2 C3 1.391(8) .
C2 H2 0.9500 .
C3 C4 1.382(7) .
C3 H3 0.9500 .
C4 C5 1.392(6) .
C4 H4 0.9500 .
C6 C7 1.386(6) .
C6 C11 1.386(6) .
C7 C8 1.386(7) .
C7 H7 0.9500 .
C8 C9 1.363(8) .
C8 H8 0.9500 .
C9 C10 1.375(8) .
C9 H9 0.9500 .
C10 C11 1.383(6) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.373(7) .
C12 H12 0.9500 .
C13 C14 1.366(7) .
C13 H13 0.9500 .
C14 C15 1.385(6) .
C14 H14 0.9500 .
C15 C16 1.400(6) .
C16 C16 1.505(8) 2_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Ru1 O1 C15 -119.9(3) . .
N3 Ru1 O1 C15 142.0(5) 2_656 .
N1 Ru1 O1 C15 -43.3(3) . .
N1 Ru1 O1 C15 136.5(3) 2_656 .
O1 Ru1 O1 C15 46.7(3) 2_656 .
N3 Ru1 N1 C1 176.7(4) . .
N3 Ru1 N1 C1 -98.9(4) 2_656 .
N1 Ru1 N1 C1 38.9(5) 2_656 .
O1 Ru1 N1 C1 82.4(4) . .
O1 Ru1 N1 C1 -4.6(4) 2_656 .
N3 Ru1 N1 C5 3.3(3) . .
N3 Ru1 N1 C5 87.7(3) 2_656 .
N1 Ru1 N1 C5 -134.5(3) 2_656 .
O1 Ru1 N1 C5 -91.1(3) . .
O1 Ru1 N1 C5 -178.0(3) 2_656 .
C5 N2 N3 C6 -176.3(3) . .
C5 N2 N3 Ru1 -2.0(4) . .
N3 Ru1 N3 N2 -105.2(3) 2_656 .
N1 Ru1 N3 N2 -0.7(3) . .
N1 Ru1 N3 N2 179.1(3) 2_656 .
O1 Ru1 N3 N2 88.1(3) . .
O1 Ru1 N3 N2 -6.4(7) 2_656 .
N3 Ru1 N3 C6 68.2(3) 2_656 .
N1 Ru1 N3 C6 172.7(3) . .
N1 Ru1 N3 C6 -7.5(3) 2_656 .
O1 Ru1 N3 C6 -98.5(3) . .
O1 Ru1 N3 C6 167.0(4) 2_656 .
C5 N1 C1 C2 0.1(7) . .
Ru1 N1 C1 C2 -173.0(4) . .
N1 C1 C2 C3 -1.4(8) . .
C1 C2 C3 C4 1.3(8) . .
C2 C3 C4 C5 -0.1(7) . .
C1 N1 C5 N2 -179.7(4) . .
Ru1 N1 C5 N2 -5.6(4) . .
C1 N1 C5 C4 1.2(6) . .
Ru1 N1 C5 C4 175.3(3) . .
N3 N2 C5 N1 5.0(5) . .
N3 N2 C5 C4 -175.9(4) . .
C3 C4 C5 N1 -1.2(7) . .
C3 C4 C5 N2 179.7(4) . .
N2 N3 C6 C7 44.0(5) . .
Ru1 N3 C6 C7 -129.9(4) . .
N2 N3 C6 C11 -137.9(4) . .
Ru1 N3 C6 C11 48.2(5) . .
C11 C6 C7 C8 2.6(7) . .
N3 C6 C7 C8 -179.3(4) . .
C6 C7 C8 C9 0.1(9) . .
C7 C8 C9 C10 -2.0(9) . .
C8 C9 C10 C11 1.3(8) . .
C9 C10 C11 C6 1.4(7) . .
C7 C6 C11 C10 -3.4(7) . .
N3 C6 C11 C10 178.6(4) . .
C16 N4 C12 C13 -0.4(10) . .
N4 C12 C13 C14 0.1(10) . .
C12 C13 C14 C15 1.7(9) . .
Ru1 O1 C15 C14 106.8(4) . .
Ru1 O1 C15 C16 -78.2(4) . .
C13 C14 C15 O1 172.2(5) . .
C13 C14 C15 C16 -3.0(7) . .
C12 N4 C16 C15 -1.2(8) . .
C12 N4 C16 C16 -177.1(5) . 2_656
O1 C15 C16 N4 -172.3(4) . .
C14 C15 C16 N4 2.8(6) . .
O1 C15 C16 C16 3.5(7) . 2_656
C14 C15 C16 C16 178.6(4) . 2_656
