Layered anion ordering in oxide chloride Ca<sub>2</sub>TlO<sub>3</sub>Cl.
Bråtalien, Lars Botolv Ekeli; Nilsen, Ola; Saha, Dipankar; Mohn, Chris Erik; Chatzitakis, Athanasios; Valldor, Martin; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11887–11894; doi:10.1039/d5dt01111f

data_7719049
_publ_section_title
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 Layered anion ordering in oxide chloride Ca<sub>2</sub>TlO<sub>3</sub>Cl.
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_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11887
_journal_page_last               11894
_journal_paper_doi               10.1039/d5dt01111f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'Ca2 Cl O3 Tl'
_chemical_formula_weight         368
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_update_record
;
2025-04-24 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.8806(2)
_cell_length_b                   3.8806(2)
_cell_length_c                   18.6168(7)
_cell_measurement_reflns_used    9245
_cell_measurement_temperature    293
_cell_measurement_theta_max      41.08
_cell_measurement_theta_min      9.315
_cell_volume                     242.79(2)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_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  0.0216
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9624
_diffrn_reflns_theta_full        39.62
_diffrn_reflns_theta_max         41.07
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    35.797
_exptl_absorpt_correction_T_max  0.7481
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    5.0336
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.03
_refine_diff_density_max         3.80
_refine_diff_density_min         -3.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.8069
_refine_ls_goodness_of_fit_ref   1.7900
_refine_ls_number_constraints    0
_refine_ls_number_parameters     13
_refine_ls_number_reflns         351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.0392
_refine_ls_shift/su_mean         0.0091
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                331
_reflns_number_total             351
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5dt01111f2.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 7719049.cif.
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_cod_database_code               7719049