#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:50:40 +0300 (Fri, 06 May 2016) $
#$Revision: 182738 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/89/7038925.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_7038925
loop_
_publ_author_name
'Su, Xianlong'
'Zeng, Rongqing'
'Li, Xianghong'
'Dang, Weijie'
'Yao, Kaiyue'
'Tang, Dingguo'
_publ_section_title
;
 Cycloruthenated complexes: pH-dependent reversible cyclometallation and
 reactions with nitrite at octahedral ruthenium centers.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7450
_journal_page_last               7459
_journal_paper_doi               10.1039/c6dt00576d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C43 H34 Cl4 F12 N8 O2 P2 Ru2'
_chemical_formula_weight         1328.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2016-01-18 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.6440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2899(5)
_cell_length_b                   16.2558(6)
_cell_length_c                   13.4995(5)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3436
_cell_measurement_theta_min      3.0063
_cell_volume                     2451.31(16)
_computing_cell_refinement       'SAINT V8.27B (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.27B (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'ω 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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23055
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0332
_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)+(0.0283P)²+3.1792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                4995
_reflns_number_total             6098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00576d2.cif
_cod_data_source_block           11
_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 'Multi-scan' changed to
'multi-scan' 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 7038925.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7038925
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
_atom_site_refinement_flags
Ru1 Ru 0.694685(17) 0.165214(12) 0.864344(15) 0.01852(6) Uani 1 1 d .
Cl1 Cl 0.67384(5) 0.02266(4) 0.79849(5) 0.02541(13) Uani 1 1 d .
C1 C 0.5122(2) 0.12505(16) 0.9604(2) 0.0256(5) Uani 1 1 d .
H1 H 0.4548 0.1450 0.8949 0.031 Uiso 1 1 calc R
C2 C 0.4763(2) 0.09917(17) 1.0391(2) 0.0292(6) Uani 1 1 d .
H2 H 0.3962 0.1019 1.0270 0.035 Uiso 1 1 calc R
C3 C 0.5610(2) 0.06907(17) 1.1362(2) 0.0291(6) Uani 1 1 d .
H3 H 0.5386 0.0512 1.1905 0.035 Uiso 1 1 calc R
C4 C 0.6796(2) 0.06577(17) 1.1518(2) 0.0277(6) Uani 1 1 d .
H4 H 0.7378 0.0453 1.2166 0.033 Uiso 1 1 calc R
C5 C 0.7108(2) 0.09319(15) 1.0701(2) 0.0212(5) Uani 1 1 d .
C6 C 0.8342(2) 0.09317(15) 1.07910(19) 0.0211(5) Uani 1 1 d .
C7 C 0.9298(2) 0.06022(17) 1.1662(2) 0.0276(6) Uani 1 1 d .
H7 H 0.9190 0.0385 1.2252 0.033 Uiso 1 1 calc R
C8 C 1.0420(2) 0.05956(17) 1.1656(2) 0.0297(6) Uani 1 1 d .
H8 H 1.1073 0.0378 1.2241 0.036 Uiso 1 1 calc R
C9 C 1.0555(2) 0.09143(16) 1.0774(2) 0.0262(5) Uani 1 1 d .
H9 H 1.1298 0.0905 1.0747 0.031 Uiso 1 1 calc R
C10 C 0.9578(2) 0.12482(16) 0.9931(2) 0.0228(5) Uani 1 1 d .
H10 H 0.9678 0.1474 0.9341 0.027 Uiso 1 1 calc R
C11 C 0.7637(3) 0.31507(17) 1.0196(2) 0.0328(6) Uani 1 1 d .
H11 H 0.8389 0.2915 1.0565 0.039 Uiso 1 1 calc R
C12 C 0.7359(3) 0.38856(19) 1.0563(2) 0.0413(8) Uani 1 1 d .
H12 H 0.7924 0.4135 1.1184 0.050 Uiso 1 1 calc R
C13 C 0.6252(3) 0.42507(19) 1.0015(2) 0.0424(8) Uani 1 1 d .
H13 H 0.6079 0.4744 1.0266 0.051 Uiso 1 1 calc R
C14 C 0.5404(3) 0.38823(18) 0.9095(2) 0.0350(7) Uani 1 1 d .
H14 H 0.4659 0.4128 0.8725 0.042 Uiso 1 1 calc R
C15 C 0.5667(2) 0.31397(16) 0.8722(2) 0.0251(5) Uani 1 1 d .
C16 C 0.4831(2) 0.27131(16) 0.7749(2) 0.0237(5) Uani 1 1 d .
C17 C 0.3673(2) 0.29675(17) 0.7075(2) 0.0285(6) Uani 1 1 d .
H17 H 0.3364 0.3446 0.7236 0.034 Uiso 1 1 calc R
C18 C 0.2989(2) 0.25105(19) 0.6177(2) 0.0330(6) Uani 1 1 d .
H18 H 0.2214 0.2676 0.5729 0.040 Uiso 1 1 calc R
C19 C 0.3453(3) 0.18065(19) 0.5939(2) 0.0360(7) Uani 1 1 d .
H19 H 0.3004 0.1499 0.5322 0.043 Uiso 1 1 calc R
C20 C 0.4589(2) 0.15632(18) 0.6628(2) 0.0315(6) Uani 1 1 d .
H20 H 0.4902 0.1084 0.6474 0.038 Uiso 1 1 calc R
C21 C 0.6795(2) 0.27714(15) 0.9283(2) 0.0232(5) Uani 1 1 d .
N1 N 0.62704(18) 0.12252(12) 0.97483(16) 0.0204(4) Uani 1 1 d .
N2 N 0.84875(17) 0.12592(12) 0.99307(16) 0.0186(4) Uani 1 1 d .
N3 N 0.52588(18) 0.20022(14) 0.75192(16) 0.0229(4) Uani 1 1 d .
N4 N 0.76565(19) 0.21561(13) 0.79393(17) 0.0241(5) Uani 1 1 d .
O1 O 0.81306(19) 0.25686(13) 0.75547(17) 0.0395(5) Uani 1 1 d .
F1 F 0.00890(17) 0.12734(13) 0.75503(16) 0.0499(5) Uani 1 1 d .
F2 F 0.07815(18) 0.24023(13) 0.85914(16) 0.0504(5) Uani 1 1 d .
F3 F 0.25685(17) 0.22536(14) 0.85294(17) 0.0565(6) Uani 1 1 d .
F4 F 0.1895(2) 0.11202(14) 0.74903(18) 0.0647(6) Uani 1 1 d .
F5 F 0.17724(16) 0.12023(12) 0.91011(14) 0.0455(5) Uani 1 1 d .
F6 F 0.08829(19) 0.23111(13) 0.69551(16) 0.0536(5) Uani 1 1 d .
P1 P 0.13302(7) 0.17654(5) 0.80230(6) 0.03312(17) Uani 1 1 d .
Cl2 Cl 0.0464(10) -0.0521(6) 0.5315(7) 0.284(5) Uani 0.50 1 d P
Cl3 Cl 0.0173(4) 0.0973(3) 0.4448(2) 0.1238(16) Uani 0.50 1 d P
C01 C 0.0734(12) 0.0401(6) 0.5287(11) 0.094(4) Uani 0.50 1 d P
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'
F F 0.0171 0.0103 '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'
Ru Ru -1.2594 0.8363 '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'
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
N4 Ru1 C21 88.10(10) . .
N4 Ru1 N2 96.47(9) . .
C21 Ru1 N2 97.61(9) . .
N4 Ru1 N3 92.71(9) . .
C21 Ru1 N3 79.99(9) . .
N2 Ru1 N3 170.43(8) . .
N4 Ru1 N1 168.08(9) . .
C21 Ru1 N1 82.09(9) . .
N2 Ru1 N1 78.25(8) . .
N3 Ru1 N1 92.23(8) . .
N4 Ru1 Cl1 104.29(7) . .
C21 Ru1 Cl1 166.61(8) . .
N2 Ru1 Cl1 86.18(6) . .
N3 Ru1 Cl1 94.15(6) . .
N1 Ru1 Cl1 86.16(6) . .
N1 C1 C2 122.3(2) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C1 C2 C3 119.1(2) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C2 C3 C4 119.2(2) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 119.4(2) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 121.1(2) . .
N1 C5 C6 115.4(2) . .
C4 C5 C6 123.6(2) . .
N2 C6 C7 120.9(2) . .
N2 C6 C5 115.4(2) . .
C7 C6 C5 123.7(2) . .
C6 C7 C8 119.7(2) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C9 C8 C7 119.0(2) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C8 C9 C10 119.2(2) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
N2 C10 C9 122.2(2) . .
N2 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
C21 C11 C12 119.8(3) . .
C21 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C13 C12 C11 120.8(3) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C14 C13 C12 120.0(3) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 119.8(3) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C15 C21 119.9(2) . .
C14 C15 C16 123.5(2) . .
C21 C15 C16 116.6(2) . .
N3 C16 C17 119.4(2) . .
N3 C16 C15 114.5(2) . .
C17 C16 C15 126.1(2) . .
C18 C17 C16 119.9(3) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 119.8(3) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C20 C19 C18 119.0(3) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
N3 C20 C19 121.5(3) . .
N3 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C11 C21 C15 119.6(2) . .
C11 C21 Ru1 127.2(2) . .
C15 C21 Ru1 113.12(18) . .
C1 N1 C5 119.0(2) . .
C1 N1 Ru1 126.08(17) . .
C5 N1 Ru1 114.81(16) . .
C10 N2 C6 118.9(2) . .
C10 N2 Ru1 124.74(17) . .
C6 N2 Ru1 116.10(16) . .
C20 N3 C16 120.3(2) . .
C20 N3 Ru1 124.15(18) . .
C16 N3 Ru1 115.49(17) . .
O1 N4 Ru1 171.6(2) . .
F6 P1 F4 90.52(12) . .
F6 P1 F3 91.05(11) . .
F4 P1 F3 90.19(13) . .
F6 P1 F2 91.05(11) . .
F4 P1 F2 178.39(12) . .
F3 P1 F2 89.43(12) . .
F6 P1 F1 90.32(11) . .
F4 P1 F1 90.78(13) . .
F3 P1 F1 178.31(12) . .
F2 P1 F1 89.56(12) . .
F6 P1 F5 179.29(13) . .
F4 P1 F5 89.27(11) . .
F3 P1 F5 89.62(11) . .
F2 P1 F5 89.16(11) . .
F1 P1 F5 89.01(10) . .
Cl3 Cl2 C01 65.7(9) 3_556 3_556
Cl3 Cl2 C01 140.2(9) 3_556 .
C01 Cl2 C01 92.1(8) 3_556 .
Cl3 Cl2 Cl2 107.8(9) 3_556 3_556
C01 Cl2 Cl2 49.6(6) 3_556 3_556
C01 Cl2 Cl2 42.5(6) . 3_556
Cl2 Cl3 C01 62.6(6) 3_556 .
Cl2 C01 Cl3 51.7(7) 3_556 .
Cl2 C01 Cl2 87.9(8) 3_556 .
Cl3 C01 Cl2 128.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N4 1.740(2) .
Ru1 C21 2.056(3) .
Ru1 N2 2.0661(19) .
Ru1 N3 2.075(2) .
Ru1 N1 2.105(2) .
Ru1 Cl1 2.4569(6) .
C1 N1 1.343(3) .
C1 C2 1.374(4) .
C1 H1 0.9300 .
C2 C3 1.379(4) .
C2 H2 0.9300 .
C3 C4 1.385(4) .
C3 H3 0.9300 .
C4 C5 1.385(4) .
C4 H4 0.9300 .
C5 N1 1.355(3) .
C5 C6 1.469(3) .
C6 N2 1.355(3) .
C6 C7 1.378(3) .
C7 C8 1.382(4) .
C7 H7 0.9300 .
C8 C9 1.370(4) .
C8 H8 0.9300 .
C9 C10 1.376(3) .
C9 H9 0.9300 .
C10 N2 1.341(3) .
C10 H10 0.9300 .
C11 C21 1.381(4) .
C11 C12 1.389(4) .
C11 H11 0.9300 .
C12 C13 1.382(4) .
C12 H12 0.9300 .
C13 C14 1.381(4) .
C13 H13 0.9300 .
C14 C15 1.397(4) .
C14 H14 0.9300 .
C15 C21 1.406(4) .
C15 C16 1.461(4) .
C16 N3 1.358(3) .
C16 C17 1.395(4) .
C17 C18 1.371(4) .
C17 H17 0.9300 .
C18 C19 1.375(4) .
C18 H18 0.9300 .
C19 C20 1.374(4) .
C19 H19 0.9300 .
C20 N3 1.345(3) .
C20 H20 0.9300 .
N4 O1 1.145(3) .
F1 P1 1.601(2) .
F2 P1 1.596(2) .
F3 P1 1.596(2) .
F4 P1 1.586(2) .
F5 P1 1.6098(18) .
F6 P1 1.5833(19) .
Cl2 Cl3 1.209(12) 3_556
Cl2 C01 1.368(13) 3_556
Cl2 C01 1.541(12) .
Cl2 Cl2 2.023(18) 3_556
Cl3 Cl2 1.209(12) 3_556
Cl3 C01 1.404(14) .
C01 Cl2 1.368(13) 3_556
