Reactivity and Mechanism Studies of Hydrogen Evolution Catalyzed by Copper Corroles
Lei, Haitao; Fang, Huayi; Han, Yongzhen; Lai, Wenzhen; Fu, Xuefeng; Cao, Rui; ACS Catalysis 5 (2015) 5145–; doi:10.1021/acscatal.5b00666

data_4513497
_publ_section_title
;
 Reactivity and Mechanism Studies of Hydrogen Evolution Catalyzed by
 Copper Corroles
;
_journal_issue                   9
_journal_name_full               'ACS Catalysis'
_journal_page_first              5145
_journal_paper_doi               10.1021/acscatal.5b00666
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C39 H14 Cl6 Cu F10 N5 O2'
_chemical_formula_weight         1050.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.791(2)
_cell_angle_beta                 82.911(2)
_cell_angle_gamma                77.348(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2256(8)
_cell_length_b                   13.2327(9)
_cell_length_c                   15.2136(10)
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.35
_cell_volume                     1941.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34310
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.7397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.266
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+8.4447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                6894
_reflns_number_total             7940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs5b00666_si_002.cif
_cod_data_source_block           lht_no2corrole_cus
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513497--4513498.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4513497