Efficient TiO2/SubPc photocatalyst for degradation of organic dyes under visible light
Wang, Ya-Fei; Zhang, Bing-Bing; Li, Zhuo; Wang, Bing; Jiao, Lin-Yu; Wang, Chen; Yang, Lin; Ma, Hai-Xia; Pang, Ling-Yan; Ma, Xiao-Xun; New Journal of Chemistry 44 (2020) 21192–21200; doi:10.1039/D0NJ04383D

data_7060180
_publ_section_title
;
 Efficient TiO2/SubPc photocatalyst for degradation of organic dyes under
 visible light
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21192
_journal_page_last               21200
_journal_paper_doi               10.1039/D0NJ04383D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C31 H17 B N6 O2'
_chemical_formula_weight         516.32
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-10-28 deposited with the CCDC.	2020-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.846(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.606(3)
_cell_length_b                   9.991(2)
_cell_length_c                   16.737(4)
_cell_measurement_reflns_used    624
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.17
_cell_measurement_theta_min      2.55
_cell_volume                     2422.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0822
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12101
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.9819
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0043(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                2039
_reflns_number_total             4446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj04383d2.cif
_cod_data_source_block           xb7460_0m
_cod_original_cell_volume        2422.3(9)
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               7060180