Azobenzene-based ruthenium(ii) catalysts for light-controlled hydrogen generation.
Telleria, A.; van Leeuwen, P. W. N. M.; Freixa, Z.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3569–3578; doi:10.1039/c7dt00542c

data_7042077
_publ_section_title
;
 Azobenzene-based ruthenium(ii) catalysts for light-controlled hydrogen
 generation.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3569
_journal_page_last               3578
_journal_paper_doi               10.1039/c7dt00542c
_journal_volume                  46
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H32 Cl1 N6 Ru1 1+, (1P 6F) 1-'
_chemical_formula_sum            'C32 H32 Cl F6 N6 P Ru'
_chemical_formula_weight         782.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-05-31T20:42:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-11-24 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.8039(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.60258(11)
_cell_length_b                   12.35957(11)
_cell_length_c                   26.4031(3)
_cell_measurement_reflns_used    12787
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.563
_cell_measurement_theta_min      2.251
_cell_measurement_wavelength     0.71073
_cell_volume                     3455.81(6)
_computing_cell_refinement
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_collection
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_reduction
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_molecular_graphics    'Diamond v.3.2f (Crystal Impact GbR, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'OLEX2 (Dolomanov et al, 2009)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2439
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_details
;
  1 omega   10.00   73.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767   38.0000   30.0000 63

  2 omega   54.00  113.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000  -90.0000 59

  3 omega  -53.00   69.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -38.0000   30.0000 122

  4 omega   82.00  108.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000 -180.0000 26

  5 omega    1.00   27.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -99.0000 -150.0000 26

  6 omega  -15.00   80.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -99.0000  -90.0000 95

  7 omega   18.00   44.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -57.0000  -30.0000 26

  8 omega   41.00  104.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767   77.0000  150.0000 63

  9 omega  -40.00    9.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -38.0000  -90.0000 49
;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0612199
_diffrn_orient_matrix_UB_12      0.0080434
_diffrn_orient_matrix_UB_13      0.0114369
_diffrn_orient_matrix_UB_21      -0.0264633
_diffrn_orient_matrix_UB_22      0.0053255
_diffrn_orient_matrix_UB_23      0.0240294
_diffrn_orient_matrix_UB_31      0.0062138
_diffrn_orient_matrix_UB_32      -0.0565762
_diffrn_orient_matrix_UB_33      0.0038849
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.92
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28098
_diffrn_reflns_point_group_measured_fraction_max 0.92
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_min         1.82
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7880
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      3.322
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+2.1601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                6400
_reflns_number_total             7880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00542c2.cif
_cod_data_source_block           a2013005_zf129
_cod_depositor_comments          'Adding full bibliography for 7042077.cif.'
_cod_database_code               7042077