Shedding light on intrinsic characteristics and optical properties of novel selenite and tellurite crystals ZrSe2O6, HfSe2O6 and HfTe3O8
Lv, Junai; Li, Qi; Guan, Xin; Lin, Na; Zhang, Jian; Jia, Zhitai; Tao, Xutang; CrystEngComm 25 (2023) 1675–1682; doi:10.1039/D2CE01627C

data_7246282
_publ_section_title
;
 Shedding light on intrinsic characteristics and optical properties of
 novel selenite and tellurite crystals ZrSe2O6, HfSe2O6 and HfTe3O8
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1675
_journal_page_last               1682
_journal_paper_doi               10.1039/D2CE01627C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'O6 Se2 Zr'
_chemical_formula_weight         345.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_update_record
;
2022-12-05 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.177(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9739(3)
_cell_length_b                   8.6018(5)
_cell_length_c                   6.9520(5)
_cell_measurement_reflns_used    3088
_cell_measurement_temperature    289.(2)
_cell_measurement_theta_max      29.1378
_cell_measurement_theta_min      3.9199
_cell_volume                     279.18(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 946)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      289.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5853
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         3.92
_diffrn_source                   'Incoatec ims 3.0'
_diffrn_source_type              microfocus
_exptl_absorpt_coefficient_mu    14.961
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    4.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             312
_exptl_crystal_recrystallization_method ???
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.276
_refine_ls_extinction_coef       0.024(2)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0122P)^2^+7.6591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                687
_reflns_number_total             757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01627c2.cif
_cod_data_source_block           20220308ZrSeOF
_cod_depositor_comments
'Adding full bibliography for 7246282--7246284.cif.'
_cod_original_formula_sum        ' Zr Se2 O6 '
_cod_database_code               7246282
_shelx_res_checksum              76006
_shelx_hkl_checksum              91205