Efficient photocatalytic hydrogen evolution with end-group-functionalized cobaloxime catalysts in combination with graphite-like C3N4
Song, Xiao-Wei; Wen, Hui-Min; Ma, Cheng-Bing; Cui, Hong-Hua; Chen, Hui; Chen, Chang-Neng; RSC Adv. 4 (2014) 18853–; doi:10.1039/C4RA01413H

data_7235549
_publ_section_title
;
 Efficient photocatalytic hydrogen evolution with end-group-functionalized
 cobaloxime catalysts in combination with graphite-like C3N4
;
_journal_issue                   36
_journal_name_full               'RSC Adv.'
_journal_page_first              18853
_journal_paper_doi               10.1039/C4RA01413H
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C64 H70 Cl4 Co2 N12 O13'
_chemical_formula_weight         1474.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                75.820(5)
_cell_angle_beta                 87.861(4)
_cell_angle_gamma                74.763(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5141(4)
_cell_length_b                   17.4267(9)
_cell_length_c                   20.3947(10)
_cell_measurement_reflns_used    5787
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      70.50
_cell_measurement_theta_min      3.91
_cell_volume                     3161.8(3)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 '
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 '
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 '
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30466
_diffrn_reflns_theta_full        70.50
_diffrn_reflns_theta_max         70.50
_diffrn_reflns_theta_min         3.91
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    6.299
_exptl_absorpt_correction_T_max  .730
_exptl_absorpt_correction_T_min  .493
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.474
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         12066
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1128P)^2^+2.1244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.2068
_reflns_number_gt                8780
_reflns_number_total             12066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra01413h2.cif
_cod_data_source_block           exp_5018
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235549
_refine_ls_r_factor_ref          0.0996