BaLiTe<sub>2</sub>O<sub>5</sub>X (X = Cl, Br): mixed alkali/alkaline-earth metal tellurite halides with [Te<sub>2</sub>O<sub>5</sub>]<sub>∞</sub> chains.
Wang, Ting; Chen, Yi-Gang; Guo, Yao; Wang, Fang; Song, Qi; Jia, Ying-Jie; Zhang, Xian-Ming; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4914–4919; doi:10.1039/d0dt00141d

data_7703814
_publ_section_title
;
 BaLiTe<sub>2</sub>O<sub>5</sub>X (X = Cl, Br): mixed
 alkali/alkaline-earth metal tellurite halides with
 [Te<sub>2</sub>O<sub>5</sub>]<sub>\\infty </sub> chains.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4914
_journal_page_last               4919
_journal_paper_doi               10.1039/d0dt00141d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         BaLiTe2O5Cl
_chemical_formula_sum            'Ba Cl Li O5 Te2'
_chemical_formula_weight         514.93
_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'
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-10-21
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2019-11-20 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.904(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2242(3)
_cell_length_b                   7.44722(17)
_cell_length_c                   10.3407(3)
_cell_measurement_reflns_used    5702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5120
_cell_measurement_theta_min      3.5080
_cell_volume                     708.25(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -38.00  39.00   1.00    1.15    --   23.81 -57.00-180.00   77
  2  \w    -43.00  41.00   1.00    1.15    --   23.81 -57.00 -90.00   84
  3  \w     -3.00  91.00   1.00    1.15    --   23.81  77.00-120.00   94
  4  \w    -43.00  41.00   1.00    1.15    --   23.81 -57.00  90.00   84
  5  \w    -92.00   3.00   1.00    1.15    --  -24.13 -77.00 150.00   95
  6  \w    -92.00   1.00   1.00    1.15    --  -24.13 -77.00 -30.00   93
  7  \w    -89.00  -7.00   1.00    1.15    --  -24.13 -57.00  30.00   82
  8  \w    -41.00  45.00   1.00    1.15    --  -24.13  37.00  37.00   86
  9  \w    -83.00 -48.00   1.00    1.15    --  -24.13 134.00 159.56   35
 10  \w    -80.00 -35.00   1.00    1.15    --  -24.13 129.00 -23.52   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0154038000
_diffrn_orient_matrix_UB_12      0.0804169000
_diffrn_orient_matrix_UB_13      0.0274709000
_diffrn_orient_matrix_UB_21      0.0458230000
_diffrn_orient_matrix_UB_22      0.0483716000
_diffrn_orient_matrix_UB_23      -0.0229948000
_diffrn_orient_matrix_UB_31      -0.0600689000
_diffrn_orient_matrix_UB_32      0.0162977000
_diffrn_orient_matrix_UB_33      -0.0673151000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13557
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         30.472
_diffrn_reflns_theta_min         3.501
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.829
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.01108(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0072P)^2^+0.1914P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0327
_refine_ls_wR_factor_ref         0.0336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1959
_reflns_number_total             2158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00141d2.cif
_cod_data_source_block           wtlibateocl
_cod_depositor_comments          'Adding full bibliography for 7703814.cif.'
_cod_original_formula_sum        BaLiTe2O5Cl
_cod_database_code               7703814
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'Li Ba Te O Cl'
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              65471
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.138
_oxdiff_exptl_absorpt_empirical_full_min 0.677