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_7032067
_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            'C30 H30 F12 N6 P2 Ru'
_chemical_formula_weight         865.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2013-10-15T11:44:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                103.4920(10)
_cell_angle_beta                 102.4470(10)
_cell_angle_gamma                98.5670(10)
_cell_formula_units_Z            4
_cell_length_a                   10.9107(3)
_cell_length_b                   15.4227(4)
_cell_length_c                   23.2585(6)
_cell_measurement_reflns_used    16622
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_measurement_wavelength     0.71073
_cell_volume                     3633.56(17)
_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      152(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.994
_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      0.030714
_diffrn_orient_matrix_UB_12      -0.056142
_diffrn_orient_matrix_UB_13      -0.016831
_diffrn_orient_matrix_UB_21      0.058421
_diffrn_orient_matrix_UB_22      0.00776
_diffrn_orient_matrix_UB_23      0.041203
_diffrn_orient_matrix_UB_31      -0.069698
_diffrn_orient_matrix_UB_32      -0.037942
_diffrn_orient_matrix_UB_33      0.010712
_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  0.050
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32789
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         1.389
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
 Several residual "Q" peaks remained in the difference map after final 
 refinement that could not be modeled as solvent. The PLATON squeeze 
 program was utilized to remove the residual electron density. The program
 removed 70 electrons from the solvent accessible void which likely correlates 
 to disordered acetonitrile which was used in crystalization. 
;
_platon_squeeze_void_average_x   0.000
_platon_squeeze_void_average_y   0.500
_platon_squeeze_void_average_z   1.000
_platon_squeeze_void_content     Acetonitrile
_platon_squeeze_void_count_electrons 69
_platon_squeeze_void_volume      259
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     927
_refine_ls_number_reflns         16697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0517
_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/[\s^2^(Fo^2^)+(0.0866P)^2^+0.7597P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                11638
_reflns_number_total             16697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02016b2.cif
_cod_data_source_block           CBD059
_cod_depositor_comments
'Adding full bibliography for 7032066--7032071.cif.'
_cod_database_code               7032067