Dehydrogenation of anhydrous methanol at room temperature by o-aminophenol-based photocatalysts
Masanori Wakizaka; Takeshi Matsumoto; Ryota Tanaka; Ho-Chol Chang; Nature Communicatons 7 (2016) 12333–; doi:10.1038/ncomms12333

data_1548207
_publ_section_title
;
 Dehydrogenation of anhydrous methanol at room temperature by
 o-aminophenol-based photocatalysts
;
_journal_name_full               'Nature Communicatons'
_journal_page_first              12333
_journal_paper_doi               10.1038/ncomms12333
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C12 H14 Cu N2 O3'
_chemical_formula_sum            'C12 H14 Cu N2 O3'
_chemical_formula_weight         297.80
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.699(15)
_cell_angle_beta                 80.834(13)
_cell_angle_gamma                89.750(15)
_cell_formula_units_Z            4
_cell_length_a                   9.665(6)
_cell_length_b                   9.683(6)
_cell_length_c                   12.954(7)
_cell_measurement_reflns_used    3506
_cell_measurement_temperature    183
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.36
_cell_volume                     1187.0(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13921
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            aqua-blue
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             612.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.430
_refine_diff_density_min         -0.990
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5427
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1312P)^2^+0.2496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                4422
_reflns_number_total             5427
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ncomms12333-s3.cif
_cod_data_source_block           20130308_Cuap_c
_cod_original_cell_volume        1187.0(11)
_cod_database_code               1548207