Synthesis, crystal and electronic structures, linear and nonlinear optical properties, and photocurrent response of oxyhalides CeHaVIO<sub>4</sub> (Ha = Cl, Br; VI = Mo, W).
Jiao, Zixian; Quah, Jasmine; Syed, Tajamul Hussain; Wei, Wei; Zhang, Bingbing; Wang, Fei; Wang, Jian; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2029–2038; doi:10.1039/d3dt03640e

data_7714751
_publ_section_title
;
 Synthesis, crystal and electronic structures, linear and nonlinear
 optical properties, and photocurrent response of oxyhalides
 CeHaVIO<sub>4</sub> (Ha = Cl, Br; VI = Mo, W).
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2029
_journal_page_last               2038
_journal_paper_doi               10.1039/d3dt03640e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'Br Ce O4 W'
_chemical_formula_weight         467.9
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_audit_update_record
;
2023-10-20 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0083
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.87830(10)
_cell_length_b                   5.92230(10)
_cell_length_c                   7.93940(10)
_cell_measurement_reflns_used    39363
_cell_measurement_temperature    296.4(4)
_cell_measurement_theta_max      38.4
_cell_measurement_theta_min      3.41
_cell_volume                     464.473(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_diffrn_ambient_temperature      296.4
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44656
_diffrn_reflns_theta_full        38.08
_diffrn_reflns_theta_max         38.3
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    42.913
_exptl_absorpt_correction_T_max  0.458
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.6907
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.022
_refine_diff_density_max         6.51
_refine_diff_density_min         -2.47
_refine_ls_abs_structure_details
'  2397 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.266(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.84
_refine_ls_goodness_of_fit_ref   1.83
_refine_ls_number_constraints    2
_refine_ls_number_parameters     90
_refine_ls_number_reflns         4893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.0390
_refine_ls_shift/su_mean         0.0094
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0255
_refine_ls_wR_factor_ref         0.0256
_reflns_number_gt                4823
_reflns_number_total             4893
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d3dt03640e2.cif
_cod_data_source_block           I_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7714749--7714752.cif.'
_cod_original_formula_sum        'Br1 Ce1 O4 W1'
_cod_database_code               7714751
_publcif_datablock.id            {04290e51-0832-47af-9315-233201cef86d}
_publcif_funding_html
;
;