Nonprecious-Metal-Assisted Photochemical Hydrogen Production from ortho-Phenylenediamine
Takeshi Matsumoto; Ho-Chol Chang; Masanori Wakizaka; Sho Ueno; Atsushi Kobayashi; Akira Nakayama; Tetsuya Taketsugu; Masako Kato; Journal of the American Chemical Society 135 (2013) 8646–8654; doi:10.1021/ja4025116

data_4119880
_publ_contact_author_email       chang@sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-3447
_publ_contact_author_name        'Ho-Chol Chang'
_publ_contact_author_phone       +81-11-706-3479
_publ_section_title
;
 Nonprecious-Metal-Assisted Photochemical Hydrogen Production from
 ortho-Phenylenediamine
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8646
_journal_page_last               8654
_journal_paper_doi               10.1021/ja4025116
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C22 H26 Cl2 Fe N6 O9 '
_chemical_formula_sum            'C22 H26 Cl2 Fe N6 O9'
_chemical_formula_weight         645.24
_space_group_IT_number           14
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.0500(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.7311(19)
_cell_length_b                   9.9389(11)
_cell_length_c                   18.389(2)
_cell_measurement_reflns_used    8089
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      1.9
_cell_volume                     2665.8(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21537
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1328.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.71
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6039
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1104P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                4922
_reflns_number_total             6039
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja4025116_si_003_1.cif
_cod_data_source_block           '__110603Fe(bqdi)3_matsumot'
_cod_original_cell_volume        2665.8(6)
_cod_original_formula_sum        'C22 H26 Cl2 Fe N6 O9 '
_cod_database_code               4119880