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_7046127
_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 F2 O2'
_chemical_formula_sum            'C9 H6 F2 O2'
_chemical_formula_weight         184.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 91.146(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8154(4)
_cell_length_b                   6.3634(6)
_cell_length_c                   32.845(3)
_cell_measurement_reflns_used    8013
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      3.10
_cell_volume                     797.28(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1422
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            20427
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         3.261
_exptl_absorpt_coefficient_mu    0.138
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0616P)^2^+0.5341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1199
_reflns_number_total             1475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04733a2.cif
_cod_data_source_block           23DFCA
_cod_depositor_comments
'Adding full bibliography for 7046123--7046152.cif.'
_cod_original_cell_volume        797.29(13)
_cod_database_code               7046127
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              14837