Isomerization initiated by photoinduced ligand dissociation in Ru(ii) complexes with the ligand 2-p-tolylpyridinecarboxaldimine.
Albani, Bryan A.; Durr, Christopher B.; Peña, Bruno; Dunbar, Kim R.; Turro, Claudia; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17828–17837; doi:10.1039/c4dt02016b

data_7032070
_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_formula_sum            'C27 H26 F12 N6 P2 Ru'
_chemical_formula_weight         825.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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             2014-02-05T18:49:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.6720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.00710(10)
_cell_length_b                   14.1691(2)
_cell_length_c                   15.9424(2)
_cell_measurement_reflns_used    7547
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_measurement_wavelength     0.71073
_cell_volume                     3160.62(6)
_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 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.037076
_diffrn_orient_matrix_UB_12      0.059205
_diffrn_orient_matrix_UB_13      0.008821
_diffrn_orient_matrix_UB_21      -0.047345
_diffrn_orient_matrix_UB_22      -0.036439
_diffrn_orient_matrix_UB_23      0.032105
_diffrn_orient_matrix_UB_31      0.038624
_diffrn_orient_matrix_UB_32      0.012164
_diffrn_orient_matrix_UB_33      0.05324
_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  0.044
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14181
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.892
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+1.5541P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                5604
_reflns_number_total             7249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02016b2.cif
_cod_data_source_block           CBD065
_cod_depositor_comments
'Adding full bibliography for 7032066--7032071.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7032070