#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:35:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179797 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009362.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_7009362
loop_
_publ_author_name
'Mondal, Biplab'
'Chakraborty, Soma'
'Munshi, Pradip'
'Walawalkar, Mrinalini G.'
'Kumar Lahiri, Goutam'
_publ_section_title
;
 Ruthenium-(II)/-(III) terpyridine complexes incorporating imine
 functionalities. Synthesis, structure, spectroscopic and
 electrochemical properties †
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2327
_journal_paper_doi               10.1039/b000257g
_journal_year                    2000
_chemical_formula_sum            'C32 H25 Cl2 N5 O7 Ru'
_chemical_formula_weight         763.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.88(4)
_cell_angle_beta                 91.72(4)
_cell_angle_gamma                102.42(3)
_cell_formula_units_Z            2
_cell_length_a                   8.693(3)
_cell_length_b                   13.513(7)
_cell_length_c                   14.137(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.4300
_cell_measurement_theta_min      7.7900
_cell_volume                     1593.9(12)
_computing_cell_refinement       'Enraf Nonius CAD4, 1989'
_computing_data_collection       'Enraf Nonius CAD4, 1989'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_molecular_graphics    'maXus (Mackay et al., 1999)'
_computing_publication_material  'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Enraf Nonius CAD4, 1989'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5596
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
psi-scan (North, Philips & Mathews, 1968)
;
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0616
_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)+(0.0579P)²+2.4963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                4669
_reflns_number_total             5596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000257g.txt
_cod_data_source_block           gkl6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.25809(4) 0.31158(3) 0.30757(3) 0.02928(13) Uani 1 d . . .
Cl1 Cl 0.38376(14) 0.35916(9) 0.46208(8) 0.0404(3) Uani 1 d . . .
N1 N 0.4755(4) 0.3195(3) 0.2498(3) 0.0321(8) Uani 1 d . . .
C1 C 0.5465(6) 0.2420(4) 0.2213(3) 0.0395(11) Uani 1 d . . .
H1 H 0.4943 0.1744 0.2307 0.050 Uiso 1 d R . .
N2 N 0.3155(4) 0.4585(3) 0.2967(3) 0.0310(8) Uani 1 d . . .
C2 C 0.6881(6) 0.2566(4) 0.1776(4) 0.0504(13) Uani 1 d . . .
H2 H 0.7350 0.1996 0.1574 0.050 Uiso 1 d R . .
N3 N 0.0590(4) 0.3604(3) 0.3598(3) 0.0335(8) Uani 1 d . . .
C3 C 0.7585(6) 0.3533(4) 0.1634(4) 0.0505(13) Uani 1 d . . .
H3 H 0.8548 0.3657 0.1342 0.050 Uiso 1 d R . .
N4 N 0.1806(4) 0.1564(3) 0.3203(3) 0.0328(8) Uani 1 d . . .
C4 C 0.6872(6) 0.4346(4) 0.1925(3) 0.0422(11) Uani 1 d . . .
H4 H 0.7314 0.5032 0.1840 0.050 Uiso 1 d R . .
C5 C 0.5458(5) 0.4160(3) 0.2355(3) 0.0338(10) Uani 1 d . . .
C6 C 0.4584(5) 0.4962(3) 0.2654(3) 0.0350(10) Uani 1 d . . .
C7 C 0.5050(6) 0.6009(4) 0.2654(4) 0.0468(12) Uani 1 d . . .
H7 H 0.6025 0.6310 0.2463 0.050 Uiso 1 d R . .
C8 C 0.4037(6) 0.6636(4) 0.2947(4) 0.0509(13) Uani 1 d . . .
H8 H 0.4308 0.7358 0.2931 0.050 Uiso 1 d R . .
C9 C 0.2573(6) 0.6232(4) 0.3247(4) 0.0446(12) Uani 1 d . . .
H9 H 0.1809 0.6660 0.3462 0.050 Uiso 1 d R . .
C10 C 0.0606(5) 0.1984(3) 0.1308(3) 0.0326(10) Uani 1 d . . .
C11 C 0.0659(5) 0.4618(3) 0.3571(3) 0.0339(10) Uani 1 d . . .
C12 C -0.0569(5) 0.5072(4) 0.3848(3) 0.0371(10) Uani 1 d . . .
H12 H -0.0554 0.5776 0.3789 0.050 Uiso 1 d R . .
C13 C -0.1901(5) 0.4492(4) 0.4163(3) 0.0394(11) Uani 1 d . . .
H13 H -0.2775 0.4809 0.4385 0.050 Uiso 1 d R . .
C14 C -0.1965(5) 0.3478(4) 0.4204(4) 0.0414(11) Uani 1 d . . .
H14 H -0.2911 0.3052 0.4394 0.050 Uiso 1 d R . .
C15 C -0.0702(5) 0.3055(4) 0.3911(3) 0.0379(10) Uani 1 d . . .
H15 H -0.0736 0.2349 0.3946 0.050 Uiso 1 d R . .
O1 O 0.1637(4) 0.2813(2) 0.1735(2) 0.0385(7) Uani 1 d . . .
C16 C 0.2148(5) 0.5186(3) 0.3247(3) 0.0334(10) Uani 1 d . . .
C17 C -0.0017(6) 0.1998(4) 0.0378(4) 0.0440(12) Uani 1 d . . .
H17 H 0.0368 0.2585 0.0088 0.050 Uiso 1 d R . .
C18 C -0.1205(6) 0.1216(4) -0.0092(4) 0.0502(13) Uani 1 d . . .
H18 H -0.1653 0.1210 -0.0725 0.050 Uiso 1 d R . .
C19 C -0.1777(6) 0.0383(4) 0.0353(4) 0.0478(13) Uani 1 d . . .
C20 C -0.1127(5) 0.0293(4) 0.1223(4) 0.0428(12) Uani 1 d . . .
H20 H -0.1472 -0.0309 0.1502 0.050 Uiso 1 d R . .
C21 C 0.0086(5) 0.1099(3) 0.1713(3) 0.0372(10) Uani 1 d . . .
C22 C 0.0760(5) 0.0926(3) 0.2600(3) 0.0373(10) Uani 1 d . . .
H22 H 0.0453 0.0260 0.2776 0.050 Uiso 1 d R . .
C23 C 0.2308(6) 0.1151(4) 0.4043(4) 0.0419(11) Uani 1 d . . .
H23A H 0.1536 0.0550 0.4116 0.050 Uiso 1 d R . .
H23B H 0.2374 0.1675 0.4605 0.050 Uiso 1 d R . .
C24 C 0.3898(6) 0.0870(4) 0.3945(4) 0.0398(11) Uani 1 d . . .
C25 C 0.4160(7) 0.0159(4) 0.3166(4) 0.0514(13) Uani 1 d . . .
H25 H 0.3337 -0.0144 0.2669 0.050 Uiso 1 d R . .
C26 C 0.5596(8) -0.0132(5) 0.3108(5) 0.0661(17) Uani 1 d . . .
H26 H 0.5796 -0.0607 0.2561 0.050 Uiso 1 d R . .
C27 C 0.6765(7) 0.0278(6) 0.3827(6) 0.073(2) Uani 1 d . . .
H27 H 0.7746 0.0054 0.3790 0.050 Uiso 1 d R . .
C28 C 0.6522(7) 0.0975(5) 0.4600(6) 0.0675(19) Uani 1 d . . .
H28 H 0.7374 0.1263 0.5082 0.050 Uiso 1 d R . .
C29 C 0.5088(7) 0.1279(4) 0.4656(4) 0.0515(13) Uani 1 d . . .
H29 H 0.4939 0.1758 0.5214 0.050 Uiso 1 d R . .
N5 N -0.3081(6) -0.0434(5) -0.0130(4) 0.0674(15) Uani 1 d . . .
O51 O -0.3674(7) -0.0330(4) -0.0886(4) 0.1042(19) Uani 1 d . . .
O52 O -0.3535(7) -0.1167(4) 0.0252(4) 0.1024(19) Uani 1 d . . .
Cl2 Cl -0.05684(19) -0.21514(12) 0.28123(16) 0.0731(5) Uani 1 d . . .
O21 O -0.0972(7) -0.3185(4) 0.2439(7) 0.150(3) Uani 1 d . . .
O22 O 0.0774(9) -0.1693(5) 0.2431(6) 0.155(3) Uani 1 d . . .
O23 O -0.1784(10) -0.1687(6) 0.2702(9) 0.199(4) Uani 1 d . . .
O24 O -0.0187(14) -0.2187(10) 0.3764(7) 0.205(5) Uani 1 d . . .
C51 C 0.5000 0.5000 0.0000 0.208(10) Uiso 1 d SG . .
C52 C 0.8167(6) 0.4903(10) -0.0562(10) 0.111(6) Uiso 0.50 d PG . .
C53 C 0.4839(9) 0.37090(8) -0.0262(8) 0.110(6) Uiso 0.50 d PG . .
C54 C 0.8133(12) 0.3817(11) -0.0816(10) 0.172(10) Uiso 0.50 d PG . .
C55 C 0.6187(14) 0.3119(6) -0.0647(11) 0.112(6) Uiso 0.50 d PG . .
C56 C 0.6603(4) 0.5315(5) -0.0252(6) 0.113(6) Uiso 0.50 d PG . .
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'
N N 0.0061 0.0033 '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_
_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
N2 Ru1 O1 88.21(14) . . ?
N2 Ru1 N1 79.20(15) . . ?
O1 Ru1 N1 87.18(14) . . ?
N2 Ru1 N3 79.56(15) . . ?
O1 Ru1 N3 91.34(14) . . ?
N1 Ru1 N3 158.75(15) . . ?
N2 Ru1 N4 175.96(14) . . ?
O1 Ru1 N4 90.88(14) . . ?
N1 Ru1 N4 104.69(14) . . ?
N3 Ru1 N4 96.53(14) . . ?
N2 Ru1 Cl1 87.55(11) . . ?
O1 Ru1 Cl1 175.19(10) . . ?
N1 Ru1 Cl1 89.81(11) . . ?
N3 Ru1 Cl1 90.11(11) . . ?
N4 Ru1 Cl1 93.50(11) . . ?
C1 N1 C5 118.7(4) . . ?
C1 N1 Ru1 127.7(3) . . ?
C5 N1 Ru1 113.5(3) . . ?
N1 C1 C2 122.0(5) . . ?
C16 N2 C6 122.2(4) . . ?
C16 N2 Ru1 118.8(3) . . ?
C6 N2 Ru1 118.8(3) . . ?
C3 C2 C1 119.2(5) . . ?
C15 N3 C11 118.5(4) . . ?
C15 N3 Ru1 128.8(3) . . ?
C11 N3 Ru1 112.7(3) . . ?
C2 C3 C4 119.7(5) . . ?
C22 N4 C23 115.3(4) . . ?
C22 N4 Ru1 122.1(3) . . ?
C23 N4 Ru1 122.4(3) . . ?
C5 C4 C3 118.9(5) . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 115.6(4) . . ?
C4 C5 C6 122.9(4) . . ?
N2 C6 C7 119.1(4) . . ?
N2 C6 C5 112.7(4) . . ?
C7 C6 C5 128.2(4) . . ?
C8 C7 C6 119.3(5) . . ?
C7 C8 C9 120.6(5) . . ?
C8 C9 C16 118.8(5) . . ?
O1 C10 C21 124.7(4) . . ?
O1 C10 C17 116.8(4) . . ?
C21 C10 C17 118.5(4) . . ?
N3 C11 C12 121.3(4) . . ?
N3 C11 C16 115.4(4) . . ?
C12 C11 C16 123.2(4) . . ?
C11 C12 C13 119.5(4) . . ?
C14 C13 C12 119.3(4) . . ?
C13 C14 C15 119.0(4) . . ?
N3 C15 C14 122.4(4) . . ?
C10 O1 Ru1 127.6(3) . . ?
N2 C16 C9 119.9(4) . . ?
N2 C16 C11 113.4(4) . . ?
C9 C16 C11 126.7(4) . . ?
C18 C17 C10 121.4(5) . . ?
C17 C18 C19 118.8(5) . . ?
C20 C19 C18 122.0(5) . . ?
C20 C19 N5 119.0(5) . . ?
C18 C19 N5 119.0(5) . . ?
C19 C20 C21 119.3(5) . . ?
C10 C21 C20 119.6(4) . . ?
C10 C21 C22 124.4(4) . . ?
C20 C21 C22 115.9(4) . . ?
N4 C22 C21 127.6(4) . . ?
N4 C23 C24 112.7(4) . . ?
C29 C24 C25 118.7(5) . . ?
C29 C24 C23 120.1(5) . . ?
C25 C24 C23 121.1(5) . . ?
C26 C25 C24 120.6(6) . . ?
C27 C26 C25 119.9(7) . . ?
C28 C27 C26 120.2(6) . . ?
C27 C28 C29 120.2(6) . . ?
C24 C29 C28 120.4(6) . . ?
O52 N5 O51 123.5(6) . . ?
O52 N5 C19 118.2(6) . . ?
O51 N5 C19 118.2(6) . . ?
O23 Cl2 O21 111.8(5) . . ?
O23 Cl2 O22 112.6(6) . . ?
O21 Cl2 O22 110.3(5) . . ?
O23 Cl2 O24 113.4(7) . . ?
O21 Cl2 O24 99.9(6) . . ?
O22 Cl2 O24 108.1(6) . . ?
C56 C51 C56 180.0(5) 2_665 . ?
C56 C51 C53 97.9 2_665 2_665 ?
C56 C51 C53 82.1(5) . 2_665 ?
C56 C51 C53 82.1(5) 2_665 . ?
C56 C51 C53 97.9 . . ?
C53 C51 C53 180.0(8) 2_665 . ?
C54 C52 C56 121.7 . . ?
C55 C53 C51 126.9 . . ?
C52 C54 C55 107.8 . . ?
C53 C55 C54 121.3 . . ?
C51 C56 C52 143.8 . . ?
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
Ru1 N2 1.974(4) . ?
Ru1 O1 1.982(3) . ?
Ru1 N1 2.070(4) . ?
Ru1 N3 2.092(4) . ?
Ru1 N4 2.100(4) . ?
Ru1 Cl1 2.3346(16) . ?
N1 C1 1.337(6) . ?
N1 C5 1.367(6) . ?
C1 C2 1.385(7) . ?
N2 C16 1.341(6) . ?
N2 C6 1.356(6) . ?
C2 C3 1.369(8) . ?
N3 C15 1.339(6) . ?
N3 C11 1.366(6) . ?
C3 C4 1.384(7) . ?
N4 C22 1.289(6) . ?
N4 C23 1.487(6) . ?
C4 C5 1.381(6) . ?
C5 C6 1.465(6) . ?
C6 C7 1.385(7) . ?
C7 C8 1.374(7) . ?
C8 C9 1.382(7) . ?
C9 C16 1.383(6) . ?
C10 O1 1.314(5) . ?
C10 C21 1.407(7) . ?
C10 C17 1.412(7) . ?
C11 C12 1.376(6) . ?
C11 C16 1.484(6) . ?
C12 C13 1.383(7) . ?
C13 C14 1.371(7) . ?
C14 C15 1.386(6) . ?
C17 C18 1.368(7) . ?
C18 C19 1.390(8) . ?
C19 C20 1.373(7) . ?
C19 N5 1.458(7) . ?
C20 C21 1.408(6) . ?
C21 C22 1.443(7) . ?
C23 C24 1.514(7) . ?
C24 C29 1.373(7) . ?
C24 C25 1.392(7) . ?
C25 C26 1.388(8) . ?
C26 C27 1.370(10) . ?
C27 C28 1.368(10) . ?
C28 C29 1.395(9) . ?
N5 O52 1.208(7) . ?
N5 O51 1.215(7) . ?
Cl2 O23 1.358(6) . ?
Cl2 O21 1.370(6) . ?
Cl2 O22 1.371(6) . ?
Cl2 O24 1.387(10) . ?
C51 C56 1.4413 2_665 ?
C51 C56 1.4413 . ?
C51 C53 1.6941 2_665 ?
C51 C53 1.6941 . ?
C52 C54 1.4428 . ?
C52 C56 1.6212 . ?
C53 C55 1.6120 . ?
C54 C55 1.7954 . ?
