#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:18:38 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302631 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/90/7719049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719049
loop_
_publ_author_name
'Bråtalien, Lars Botolv Ekeli'
'Nilsen, Ola'
'Saha, Dipankar'
'Mohn, Chris Erik'
'Chatzitakis, Athanasios'
'Valldor, Martin'
_publ_section_title
;
 Layered anion ordering in oxide chloride Ca₂TlO₃Cl.
;
_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.
;
_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/[σ²(Fo²)+(0.02P)²+0.0000P] where P=(Fo²+2Fc²)/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>3σ(I)
_cod_data_source_file            d5dt01111f2.cif
_cod_data_source_block           I
_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 7719049.cif.
;
_cod_database_code               7719049
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,z+1/2
5 y,-x+y,z+1/2
6 x-y,x,z+1/2
7 y,x,-z
8 x-y,-y,-z
9 -x,-x+y,-z
10 -y,-x,-z+1/2
11 -x+y,y,-z+1/2
12 x,x-y,-z+1/2
13 -x,-y,-z
14 y,-x+y,-z
15 x-y,x,-z
16 x,y,-z+1/2
17 -y,x-y,-z+1/2
18 -x+y,-x,-z+1/2
19 -y,-x,z
20 -x+y,y,z
21 x,x-y,z
22 y,x,z+1/2
23 x-y,-y,z+1/2
24 -x,-x+y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl 0.666667 0.333333 0.75 Uani 0.00660(7) 2 1 d . . .
Ca1 Ca 0.333333 0.666667 0.60842(6) Uani 0.0086(2) 4 1 d . . .
Cl1 Cl 1 1 0.5 Uani 0.0134(4) 2 1 d . . .
O1 O 0.666667 0.333333 0.6353(2) Uani 0.0097(8) 4 1 d . . .
O2 O 0.333333 0.666667 0.75 Uani 0.0088(12) 2 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Tl -2.8358 9.6688 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Tl1 O1 . . 10_666 180 ?
O1 Tl1 O2 . . 1_545 90 ?
O1 Tl1 O2 . . . 90 ?
O1 Tl1 O2 . . 1_655 90 ?
O1 Tl1 O2 10_666 . 1_545 90 ?
O1 Tl1 O2 10_666 . . 90 ?
O1 Tl1 O2 10_666 . 1_655 90 ?
O2 Tl1 O2 1_545 . . 120.000(4) ?
O2 Tl1 O2 1_545 . 1_655 120.000(3) ?
O2 Tl1 O2 . . 1_655 120.000(4) ?
Cl1 Ca1 Cl1 1_445 . 1_455 80.09(2) ?
Cl1 Ca1 Cl1 1_445 . . 80.09(3) ?
Cl1 Ca1 O1 1_445 . 1_455 77.50(8) ?
Cl1 Ca1 O1 1_445 . . 77.50(8) ?
Cl1 Ca1 O1 1_445 . 1_565 150.59(11) ?
Cl1 Ca1 O2 1_445 . . 132.017(16) ?
Cl1 Ca1 Cl1 1_455 . . 80.09(2) ?
Cl1 Ca1 O1 1_455 . 1_455 77.50(8) ?
Cl1 Ca1 O1 1_455 . . 150.59(11) ?
Cl1 Ca1 O1 1_455 . 1_565 77.50(8) ?
Cl1 Ca1 O2 1_455 . . 132.017(16) ?
Cl1 Ca1 O1 . . 1_455 150.59(11) ?
Cl1 Ca1 O1 . . . 77.50(8) ?
Cl1 Ca1 O1 . . 1_565 77.50(8) ?
Cl1 Ca1 O2 . . . 132.017(16) ?
O1 Ca1 O1 1_455 . . 115.37(6) ?
O1 Ca1 O1 1_455 . 1_565 115.37(6) ?
O1 Ca1 O2 1_455 . . 77.39(11) ?
O1 Ca1 O1 . . 1_565 115.37(6) ?
O1 Ca1 O2 . . . 77.39(11) ?
O1 Ca1 O2 1_565 . . 77.39(11) ?
Ca1 Cl1 Ca1 . . 1_655 80.094(18) ?
Ca1 Cl1 Ca1 . . 1_665 80.094(18) ?
Ca1 Cl1 Ca1 . . 7_556 99.906(18) ?
Ca1 Cl1 Ca1 . . 7_566 99.906(18) ?
Ca1 Cl1 Ca1 . . 7_666 180 ?
Ca1 Cl1 Ca1 1_655 . 1_665 80.094(18) ?
Ca1 Cl1 Ca1 1_655 . 7_556 99.906(18) ?
Ca1 Cl1 Ca1 1_655 . 7_566 180 ?
Ca1 Cl1 Ca1 1_655 . 7_666 99.906(18) ?
Ca1 Cl1 Ca1 1_665 . 7_556 180 ?
Ca1 Cl1 Ca1 1_665 . 7_566 99.906(18) ?
Ca1 Cl1 Ca1 1_665 . 7_666 99.906(18) ?
Ca1 Cl1 Ca1 7_556 . 7_566 80.094(18) ?
Ca1 Cl1 Ca1 7_556 . 7_666 80.094(18) ?
Ca1 Cl1 Ca1 7_566 . 7_666 80.094(18) ?
Tl1 O1 Ca1 . . 1_545 102.61(11) ?
Tl1 O1 Ca1 . . . 102.61(11) ?
Tl1 O1 Ca1 . . 1_655 102.61(11) ?
Tl1 O1 O2 . . 1_545 46.39(6) ?
Tl1 O1 O2 . . . 46.39(6) ?
Tl1 O1 O2 . . 1_655 46.39(6) ?
Ca1 O1 Ca1 1_545 . . 115.37(8) ?
Ca1 O1 Ca1 1_545 . 1_655 115.37(8) ?
Ca1 O1 O2 1_545 . 1_545 56.22(5) ?
Ca1 O1 O2 1_545 . . 120.26(9) ?
Ca1 O1 O2 1_545 . 1_655 120.26(9) ?
Ca1 O1 Ca1 . . 1_655 115.37(8) ?
Ca1 O1 O2 . . 1_545 120.26(9) ?
Ca1 O1 O2 . . . 56.22(5) ?
Ca1 O1 O2 . . 1_655 120.26(9) ?
Ca1 O1 O2 1_655 . 1_545 120.26(9) ?
Ca1 O1 O2 1_655 . . 120.26(9) ?
Ca1 O1 O2 1_655 . 1_655 56.22(5) ?
O2 O1 O2 1_545 . . 77.66(9) ?
O2 O1 O2 1_545 . 1_655 77.66(9) ?
O2 O1 O2 . . 1_655 77.66(9) ?
Tl1 O2 Tl1 1_455 . . 120.000(4) ?
Tl1 O2 Tl1 1_455 . 1_565 120.000(3) ?
Tl1 O2 Ca1 1_455 . . 90 ?
Tl1 O2 Ca1 1_455 . 10_666 90 ?
Tl1 O2 O1 1_455 . 1_455 43.61(6) ?
Tl1 O2 O1 1_455 . . 111.22(2) ?
Tl1 O2 O1 1_455 . 1_565 111.22(2) ?
Tl1 O2 O1 1_455 . 10_566 43.61(6) ?
Tl1 O2 O1 1_455 . 10_666 111.22(2) ?
Tl1 O2 O1 1_455 . 10_676 111.22(2) ?
Tl1 O2 Tl1 . . 1_565 120.000(4) ?
Tl1 O2 Ca1 . . . 90 ?
Tl1 O2 Ca1 . . 10_666 90 ?
Tl1 O2 O1 . . 1_455 111.22(2) ?
Tl1 O2 O1 . . . 43.61(6) ?
Tl1 O2 O1 . . 1_565 111.22(2) ?
Tl1 O2 O1 . . 10_566 111.22(2) ?
Tl1 O2 O1 . . 10_666 43.61(6) ?
Tl1 O2 O1 . . 10_676 111.22(2) ?
Tl1 O2 Ca1 1_565 . . 90 ?
Tl1 O2 Ca1 1_565 . 10_666 90 ?
Tl1 O2 O1 1_565 . 1_455 111.22(2) ?
Tl1 O2 O1 1_565 . . 111.22(2) ?
Tl1 O2 O1 1_565 . 1_565 43.61(6) ?
Tl1 O2 O1 1_565 . 10_566 111.22(2) ?
Tl1 O2 O1 1_565 . 10_666 111.22(2) ?
Tl1 O2 O1 1_565 . 10_676 43.61(6) ?
Ca1 O2 Ca1 . . 10_666 180 ?
Ca1 O2 O1 . . 1_455 46.39(6) ?
Ca1 O2 O1 . . . 46.39(6) ?
Ca1 O2 O1 . . 1_565 46.39(6) ?
Ca1 O2 O1 . . 10_566 133.61(6) ?
Ca1 O2 O1 . . 10_666 133.61(6) ?
Ca1 O2 O1 . . 10_676 133.61(6) ?
Ca1 O2 O1 10_666 . 1_455 133.61(6) ?
Ca1 O2 O1 10_666 . . 133.61(6) ?
Ca1 O2 O1 10_666 . 1_565 133.61(6) ?
Ca1 O2 O1 10_666 . 10_566 46.39(6) ?
Ca1 O2 O1 10_666 . 10_666 46.39(6) ?
Ca1 O2 O1 10_666 . 10_676 46.39(6) ?
O1 O2 O1 1_455 . . 77.66(6) ?
O1 O2 O1 1_455 . 1_565 77.66(6) ?
O1 O2 O1 1_455 . 10_566 87.22(8) ?
O1 O2 O1 1_455 . 10_666 137.55(3) ?
O1 O2 O1 1_455 . 10_676 137.55(3) ?
O1 O2 O1 . . 1_565 77.66(6) ?
O1 O2 O1 . . 10_566 137.55(3) ?
O1 O2 O1 . . 10_666 87.22(8) ?
O1 O2 O1 . . 10_676 137.55(3) ?
O1 O2 O1 1_565 . 10_566 137.55(3) ?
O1 O2 O1 1_565 . 10_666 137.55(3) ?
O1 O2 O1 1_565 . 10_676 87.22(8) ?
O1 O2 O1 10_566 . 10_666 77.66(6) ?
O1 O2 O1 10_566 . 10_676 77.66(6) ?
O1 O2 O1 10_666 . 10_676 77.66(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tl1 O1 . . 2.134(4) ?
Tl1 O1 . 10_666 2.134(4) ?
Tl1 O2 . 1_545 2.2405(3) ?
Tl1 O2 . . 2.24047(12) ?
Tl1 O2 . 1_655 2.2405(3) ?
Ca1 Cl1 . 1_445 3.0156(8) ?
Ca1 Cl1 . 1_455 3.0156(8) ?
Ca1 Cl1 . . 3.0156(8) ?
Ca1 O1 . 1_455 2.2959(10) ?
Ca1 O1 . . 2.2959(10) ?
Ca1 O1 . 1_565 2.2959(10) ?
Ca1 O2 . . 2.6357(12) ?
O1 O2 . 1_545 3.094(3) ?
O1 O2 . . 3.094(3) ?
O1 O2 . 1_655 3.094(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_c_label
_jana_atom_site_adp_c_type_symbol
_jana_atom_site_adp_c_111
_jana_atom_site_adp_c_112
_jana_atom_site_adp_c_113
_jana_atom_site_adp_c_122
_jana_atom_site_adp_c_123
_jana_atom_site_adp_c_133
_jana_atom_site_adp_c_222
_jana_atom_site_adp_c_223
_jana_atom_site_adp_c_233
_jana_atom_site_adp_c_333
? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_d_label
_jana_atom_site_adp_d_type_symbol
_jana_atom_site_adp_d_1111
_jana_atom_site_adp_d_1112
_jana_atom_site_adp_d_1113
_jana_atom_site_adp_d_1122
_jana_atom_site_adp_d_1123
_jana_atom_site_adp_d_1133
_jana_atom_site_adp_d_1222
_jana_atom_site_adp_d_1223
_jana_atom_site_adp_d_1233
_jana_atom_site_adp_d_1333
_jana_atom_site_adp_d_2222
_jana_atom_site_adp_d_2223
_jana_atom_site_adp_d_2233
_jana_atom_site_adp_d_2333
_jana_atom_site_adp_d_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_e_label
_jana_atom_site_adp_e_type_symbol
_jana_atom_site_adp_e_11111
_jana_atom_site_adp_e_11112
_jana_atom_site_adp_e_11113
_jana_atom_site_adp_e_11122
_jana_atom_site_adp_e_11123
_jana_atom_site_adp_e_11133
_jana_atom_site_adp_e_11222
_jana_atom_site_adp_e_11223
_jana_atom_site_adp_e_11233
_jana_atom_site_adp_e_11333
_jana_atom_site_adp_e_12222
_jana_atom_site_adp_e_12223
_jana_atom_site_adp_e_12233
_jana_atom_site_adp_e_12333
_jana_atom_site_adp_e_13333
_jana_atom_site_adp_e_22222
_jana_atom_site_adp_e_22223
_jana_atom_site_adp_e_22233
_jana_atom_site_adp_e_22333
_jana_atom_site_adp_e_23333
_jana_atom_site_adp_e_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_f_label
_jana_atom_site_adp_f_type_symbol
_jana_atom_site_adp_f_111111
_jana_atom_site_adp_f_111112
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