#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:07:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180026 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/20/7032069.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_7032069
loop_
_publ_author_name
'Albani, Bryan A.'
'Durr, Christopher B.'
'Peña, Bruno'
'Dunbar, Kim R.'
'Turro, Claudia'
_publ_section_title
;
 Isomerization initiated by photoinduced ligand dissociation in Ru(ii)
 complexes with the ligand 2-p-tolylpyridinecarboxaldimine.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17828
_journal_page_last               17837
_journal_paper_doi               10.1039/c4dt02016b
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H30 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C30 H30 F12 N6 P2 Ru'
_chemical_formula_weight         865.61
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2013-09-23T11:53:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.6210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9182(4)
_cell_length_b                   14.9211(3)
_cell_length_c                   13.9631(2)
_cell_measurement_reflns_used    4154
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_measurement_wavelength     0.71073
_cell_volume                     3493.98(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.018676
_diffrn_orient_matrix_UB_12      -0.022016
_diffrn_orient_matrix_UB_13      -0.055376
_diffrn_orient_matrix_UB_21      0.037953
_diffrn_orient_matrix_UB_22      -0.041805
_diffrn_orient_matrix_UB_23      0.049643
_diffrn_orient_matrix_UB_31      -0.04203
_diffrn_orient_matrix_UB_32      -0.047532
_diffrn_orient_matrix_UB_33      -0.018012
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7787
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         1.827
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0450P)²+1.6096P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                3541
_reflns_number_total             4003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02016b2.cif
_cod_data_source_block           CBD053
_cod_depositor_comments
'Adding full bibliography for 7032066--7032071.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7032069
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_calc_flag
C1 C 0.55911(12) 0.51669(14) 0.87655(14) 0.0292(4) Uani 1 d
C2 C 0.62755(13) 0.56817(15) 0.89668(16) 0.0355(5) Uani 1 d
H2 H 0.6773 0.5404 0.9061 0.043 Uiso 1 calc
C3 C 0.62237(14) 0.66033(15) 0.90280(18) 0.0402(5) Uani 1 d
H3 H 0.6692 0.6954 0.9158 0.048 Uiso 1 calc
C4 C 0.55061(15) 0.70325(16) 0.89053(17) 0.0392(5) Uani 1 d
C5 C 0.48269(14) 0.64978(15) 0.86995(17) 0.0369(5) Uani 1 d
H5 H 0.4329 0.6773 0.8613 0.044 Uiso 1 calc
C6 C 0.48654(12) 0.55741(14) 0.86195(15) 0.0313(4) Uani 1 d
H6 H 0.4396 0.5222 0.8465 0.038 Uiso 1 calc
C7 C 0.54634(19) 0.80371(18) 0.8982(2) 0.0559(7) Uani 1 d
H7A H 0.491 0.8234 0.8652 0.084 Uiso 1 calc
H7B H 0.5797 0.8316 0.8639 0.084 Uiso 1 calc
H7C H 0.5656 0.8215 0.9704 0.084 Uiso 1 calc
C8 C 0.61682(12) 0.38015(15) 0.94453(15) 0.0324(4) Uani 1 d
H8 H 0.6564 0.4128 0.9962 0.039 Uiso 1 calc
C9 C 0.61504(12) 0.28333(15) 0.94643(15) 0.0327(5) Uani 1 d
C10 C 0.66426(14) 0.23173(18) 1.02664(16) 0.0441(6) Uani 1 d
H10 H 0.7079 0.2583 1.0792 0.053 Uiso 1 calc
C11 C 0.64880(17) 0.14131(18) 1.02888(18) 0.0498(6) Uani 1 d
H11 H 0.6831 0.1041 1.0811 0.06 Uiso 1 calc
C12 C 0.58282(16) 0.10586(17) 0.95415(18) 0.0463(6) Uani 1 d
H12 H 0.5692 0.0446 0.9568 0.056 Uiso 1 calc
C13 C 0.53665(14) 0.15998(14) 0.87534(18) 0.0364(5) Uani 1 d
H13 H 0.4911 0.1349 0.8244 0.044 Uiso 1 calc
C14 C 0.65282(12) 0.32334(13) 0.68817(16) 0.0298(4) Uani 1 d
C15 C 0.72327(14) 0.30882(17) 0.66081(19) 0.0396(5) Uani 1 d
H15A H 0.7704 0.3037 0.7232 0.059 Uiso 1 calc
H15B H 0.73 0.3595 0.62 0.059 Uiso 1 calc
H15C H 0.7167 0.2535 0.6209 0.059 Uiso 1 calc
N1 N 0.56293(9) 0.42091(11) 0.87039(12) 0.0272(3) Uani 1 d
N2 N 0.55370(10) 0.24650(12) 0.86809(12) 0.0287(4) Uani 1 d
N3 N 0.59778(10) 0.33210(11) 0.70979(12) 0.0278(4) Uani 1 d
Ru1 Ru 0.5 0.33565(2) 0.75 0.02468(9) Uani 1 d
P1 P 0.29180(3) 1.05952(4) 0.74847(4) 0.03306(14) Uani 1 d
F1 F 0.26659(9) 1.02420(10) 0.63303(10) 0.0522(4) Uani 1 d
F2 F 0.24330(9) 0.97932(9) 0.77503(10) 0.0497(4) Uani 1 d
F3 F 0.31608(9) 1.09425(10) 0.86326(10) 0.0549(4) Uani 1 d
F4 F 0.33810(10) 1.14092(11) 0.72128(13) 0.0613(4) Uani 1 d
F5 F 0.21313(8) 1.11984(10) 0.71710(11) 0.0529(4) Uani 1 d
F6 F 0.36928(9) 0.99907(12) 0.77983(13) 0.0656(5) Uani 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 0 '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'
N N 0.0061 0.0033 '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'
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
C6 C1 C2 120.3(2) . .
C6 C1 N1 119.39(18) . .
C2 C1 N1 120.36(19) . .
C3 C2 C1 119.2(2) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 121.9(2) . .
C2 C3 H3 119 . .
C4 C3 H3 119 . .
C3 C4 C5 117.5(2) . .
C3 C4 C7 121.1(2) . .
C5 C4 C7 121.3(2) . .
C6 C5 C4 121.3(2) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C1 C6 C5 119.7(2) . .
C1 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C9 118.03(18) . .
N1 C8 H8 121 . .
C9 C8 H8 121 . .
N2 C9 C10 121.8(2) . .
N2 C9 C8 113.88(17) . .
C10 C9 C8 123.8(2) . .
C11 C10 C9 119.0(2) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C12 C11 C10 118.9(2) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C11 C12 C13 119.5(2) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
N2 C13 C12 122.4(2) . .
N2 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
N3 C14 C15 178.0(2) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C8 N1 C1 117.31(17) . .
C8 N1 Ru1 113.36(14) . .
C1 N1 Ru1 129.05(13) . .
C13 N2 C9 117.96(18) . .
C13 N2 Ru1 128.66(15) . .
C9 N2 Ru1 113.37(14) . .
C14 N3 Ru1 174.87(16) . .
N3 Ru1 N3 177.00(9) . 2_656
N3 Ru1 N2 89.95(6) . .
N3 Ru1 N2 88.12(6) 2_656 .
N3 Ru1 N2 88.12(6) . 2_656
N3 Ru1 N2 89.96(6) 2_656 2_656
N2 Ru1 N2 100.16(9) . 2_656
N3 Ru1 N1 93.86(6) . 2_656
N3 Ru1 N1 87.97(6) 2_656 2_656
N2 Ru1 N1 175.43(6) . 2_656
N2 Ru1 N1 77.49(7) 2_656 2_656
N3 Ru1 N1 87.97(6) . .
N3 Ru1 N1 93.86(6) 2_656 .
N2 Ru1 N1 77.49(7) . .
N2 Ru1 N1 175.43(6) 2_656 .
N1 Ru1 N1 105.13(9) 2_656 .
F6 P1 F4 91.19(10) . .
F6 P1 F3 90.28(9) . .
F4 P1 F3 90.64(9) . .
F6 P1 F2 90.27(9) . .
F4 P1 F2 178.54(10) . .
F3 P1 F2 89.32(8) . .
F6 P1 F5 179.47(10) . .
F4 P1 F5 89.34(9) . .
F3 P1 F5 89.69(9) . .
F2 P1 F5 89.20(8) . .
F6 P1 F1 90.00(9) . .
F4 P1 F1 89.83(9) . .
F3 P1 F1 179.45(9) . .
F2 P1 F1 90.20(8) . .
F5 P1 F1 90.03(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.384(3) .
C1 C2 1.389(3) .
C1 N1 1.435(3) .
C2 C3 1.383(3) .
C2 H2 0.95 .
C3 C4 1.392(3) .
C3 H3 0.95 .
C4 C5 1.398(3) .
C4 C7 1.507(3) .
C5 C6 1.386(3) .
C5 H5 0.95 .
C6 H6 0.95 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
C8 N1 1.292(3) .
C8 C9 1.445(3) .
C8 H8 0.95 .
C9 N2 1.364(3) .
C9 C10 1.389(3) .
C10 C11 1.380(4) .
C10 H10 0.95 .
C11 C12 1.378(4) .
C11 H11 0.95 .
C12 C13 1.381(3) .
C12 H12 0.95 .
C13 N2 1.339(3) .
C13 H13 0.95 .
C14 N3 1.136(3) .
C14 C15 1.458(3) .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
N1 Ru1 2.0930(16) .
N2 Ru1 2.0728(16) .
N3 Ru1 2.0200(17) .
Ru1 N3 2.0200(17) 2_656
Ru1 N2 2.0728(16) 2_656
Ru1 N1 2.0930(16) 2_656
P1 F6 1.5826(16) .
P1 F4 1.5904(15) .
P1 F3 1.5924(14) .
P1 F2 1.5975(14) .
P1 F5 1.5981(15) .
P1 F1 1.6022(14) .
