Light-Driven Hydrogen Evolution by BODIPY-Sensitized Cobaloxime Catalysts.
Bartelmess, Juergen; Francis, Aaron J.; El Roz, Karim A.; Castellano, Felix N.; Weare, Walter W.; Sommer, Roger D.; Inorganic chemistry 53 (2014) 4527–4534; doi:10.1021/ic500218q

data_4338119
_publ_section_title
;
 Light-Driven Hydrogen Evolution by BODIPY-Sensitized Cobaloxime
 Catalysts.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4527
_journal_page_last               4534
_journal_paper_doi               10.1021/ic500218q
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
C26 H30 B Cl Co F2 I2 N7 O4, (C H2 Cl2)0.5, (C4 H10 O)0.5
;
_chemical_formula_sum            'C28.5 H36 B Cl2 Co F2 I2 N7 O4.5'
_chemical_formula_weight         981.08
_chemical_name_common            JBWW16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.352(2)
_cell_angle_beta                 102.329(2)
_cell_angle_gamma                95.691(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6647(4)
_cell_length_b                   13.9199(5)
_cell_length_c                   16.0550(6)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      30.0314
_cell_measurement_theta_min      2.2254
_cell_volume                     1834.49(13)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS Inc., 2009)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS Inc., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54448
_diffrn_reflns_theta_full        30.79
_diffrn_reflns_theta_max         30.79
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.352
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.555
_refine_diff_density_min         -1.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         11375
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+3.7291P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                8838
_reflns_number_total             11375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500218q_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4338119--4338120.cif.'
_cod_original_formula_sum        'C28.50 H36 B Cl2 Co F2 I2 N7 O4.50'
_cod_database_code               4338119