Syntheses, structures and efficient visible light-driven photocatalytic properties of layered cuprous halides based on two types of building units.
Sun, Ai-Huan; Wei, Qi; Fu, Ai-Ping; Han, Song-De; Li, Jin-Hua; Wang, Guo-Ming; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6965–6972; doi:10.1039/c7dt04733a

data_7046152
_publ_section_title
;
 Syntheses, structures and efficient visible light-driven photocatalytic
 properties of layered cuprous halides based on two types of building
 units.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6965
_journal_page_last               6972
_journal_paper_doi               10.1039/c7dt04733a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C9 H6 F O2'
_chemical_formula_sum            'C9 H6 F O2'
_chemical_formula_weight         165.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-01 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                84.53(2)
_cell_angle_beta                 85.150(19)
_cell_angle_gamma                87.11(3)
_cell_formula_units_Z            2
_cell_length_a                   3.789(4)
_cell_length_b                   6.337(6)
_cell_length_c                   15.846(16)
_cell_measurement_reflns_used    1136
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     377.0(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1729
_diffrn_reflns_av_unetI/netI     0.1457
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3854
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.232
_exptl_absorpt_coefficient_mu    0.119
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       plate
_exptl_crystal_F_000             170
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+0.0509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1473
_reflns_number_total             1705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04733a2.cif
_cod_data_source_block           10_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7046123--7046152.cif.'
_cod_original_cell_volume        377.1(7)
_cod_database_code               7046152
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85390