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_7714750
_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            'Ce Cl Mo O4'
_chemical_formula_weight         335.5
_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                 90.0140(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.55130(10)
_cell_length_b                   5.793
_cell_length_c                   7.94950(10)
_cell_measurement_reflns_used    19294
_cell_measurement_temperature    296.97(13)
_cell_measurement_theta_max      38.4
_cell_measurement_theta_min      3.32
_cell_volume                     439.851(7)
_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      296.97
_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 0.95
_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  0.0207
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20934
_diffrn_reflns_theta_full        37.6
_diffrn_reflns_theta_max         38.21
_diffrn_reflns_theta_min         3.52
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.557
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.322
_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            translucentlightorange
_exptl_crystal_density_diffrn    5.0665
_exptl_crystal_description       prism
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.82
_refine_ls_abs_structure_details
'  2218 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.292(16)
_refine_ls_extinction_coef       358(12)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.24
_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_number_constraints    2
_refine_ls_number_parameters     91
_refine_ls_number_reflns         4534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0136
_refine_ls_shift/su_max          0.0302
_refine_ls_shift/su_mean         0.0070
_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          0.0181
_refine_ls_wR_factor_ref         0.0182
_reflns_number_gt                4494
_reflns_number_total             4534
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d3dt03640e2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714749--7714752.cif.
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_cod_original_formula_sum        'Ce1 Cl1 Mo1 O4'
_cod_database_code               7714750