#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:54:18 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704058.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_7704058
loop_
_publ_author_name
'Ayer, Gyanendra B.'
'Klepov, Vladislav V.'
'Pace, Kristen A.'
'Zur Loye, Hans-Conrad'
_publ_section_title
;
 Quaternary cerium(iv) containing fluorides exhibiting
 Ce₃F₁₆ sheets and Ce₆F₃₀
 frameworks.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5898
_journal_page_last               5905
_journal_paper_doi               10.1039/d0dt00616e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'Ce3 Cs2 F16 Mn'
_chemical_formula_weight         1045.12
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-02-09 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.9014(2)
_cell_length_b                   7.9014(2)
_cell_length_c                   13.0931(4)
_cell_measurement_reflns_used    7557
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      33.09
_cell_measurement_theta_min      2.98
_cell_volume                     707.92(3)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10749
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.977
_exptl_absorpt_coefficient_mu    15.568
_exptl_absorpt_correction_T_max  0.4954
_exptl_absorpt_correction_T_min  0.3924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    4.903
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0130
_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/[σ²(Fo²)+(0.0116P)²+2.5491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0295
_refine_ls_wR_factor_ref         0.0299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                333
_reflns_number_total             347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00616e2.cif
_cod_data_source_block           Cs2MnCe3F16
_cod_depositor_comments
'Adding full bibliography for 7704051--7704058.cif.'
_cod_original_cell_volume        707.91(4)
_cod_database_code               7704058
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.34116(4) 0.17058(2) 0.250000 0.00910(9) Uani 1 4 d S T P . .
Cs1 Cs 0.333333 0.666667 0.05834(4) 0.03274(15) Uani 1 6 d S T P . .
F1 F 0.1750(2) 0.3501(5) 0.250000 0.0181(7) Uani 1 4 d S T P . .
F2 F 0.000000 0.000000 0.250000 0.0151(12) Uani 1 12 d S T P . .
F3 F 0.2469(4) 0.12347(18) 0.40901(18) 0.0217(5) Uani 1 2 d S T P . .
F4 F 0.55263(18) 0.44737(18) 0.15865(16) 0.0153(5) Uani 1 2 d S T P . .
Mn1 Mn 0.000000 0.000000 0.500000 0.0101(3) Uani 1 12 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 Ce1 F3 145.59(13) 16_556 . ?
F3 Ce1 F4 132.76(6) 16_556 17_656 ?
F3 Ce1 F4 72.01(7) . 17_656 ?
F3 Ce1 F4 72.01(7) 16_556 2_655 ?
F3 Ce1 F4 132.76(6) . 2_655 ?
F4 Ce1 F4 62.27(9) 17_656 2_655 ?
F3 Ce1 F4 72.01(7) 16_556 . ?
F3 Ce1 F4 132.76(6) . . ?
F4 Ce1 F4 102.56(10) 17_656 . ?
F4 Ce1 F4 71.50(12) 2_655 . ?
F3 Ce1 F4 132.76(6) 16_556 16_556 ?
F3 Ce1 F4 72.01(7) . 16_556 ?
F4 Ce1 F4 71.50(12) 17_656 16_556 ?
F4 Ce1 F4 102.56(10) 2_655 16_556 ?
F4 Ce1 F4 62.27(9) . 16_556 ?
F3 Ce1 F2 72.79(6) 16_556 . ?
F3 Ce1 F2 72.80(6) . . ?
F4 Ce1 F2 128.72(5) 17_656 . ?
F4 Ce1 F2 128.72(5) 2_655 . ?
F4 Ce1 F2 128.72(5) . . ?
F4 Ce1 F2 128.72(5) 16_556 . ?
F3 Ce1 F1 81.83(4) 16_556 . ?
F3 Ce1 F1 81.83(4) . . ?
F4 Ce1 F1 144.39(6) 17_656 . ?
F4 Ce1 F1 144.39(6) 2_655 . ?
F4 Ce1 F1 77.77(8) . . ?
F4 Ce1 F1 77.77(8) 16_556 . ?
F2 Ce1 F1 61.28(7) . . ?
F3 Ce1 F1 81.83(4) 16_556 3 ?
F3 Ce1 F1 81.83(4) . 3 ?
F4 Ce1 F1 77.77(8) 17_656 3 ?
F4 Ce1 F1 77.77(8) 2_655 3 ?
F4 Ce1 F1 144.39(6) . 3 ?
F4 Ce1 F1 144.39(6) 16_556 3 ?
F2 Ce1 F1 61.28(7) . 3 ?
F1 Ce1 F1 122.57(14) . 3 ?
F3 Ce1 Ce1 104.84(5) 16_556 2_655 ?
F3 Ce1 Ce1 104.84(5) . 2_655 ?
F4 Ce1 Ce1 33.50(4) 17_656 2_655 ?
F4 Ce1 Ce1 33.50(4) 2_655 2_655 ?
F4 Ce1 Ce1 75.55(6) . 2_655 ?
F4 Ce1 Ce1 75.55(6) 16_556 2_655 ?
F2 Ce1 Ce1 150.0 . 2_655 ?
F1 Ce1 Ce1 148.72(7) . 2_655 ?
F1 Ce1 Ce1 88.72(7) 3 2_655 ?
F3 Ce1 Ce1 104.84(6) 16_556 3_665 ?
F3 Ce1 Ce1 104.84(6) . 3_665 ?
F4 Ce1 Ce1 75.55(6) 17_656 3_665 ?
F4 Ce1 Ce1 75.55(6) 2_655 3_665 ?
F4 Ce1 Ce1 33.50(4) . 3_665 ?
F4 Ce1 Ce1 33.50(4) 16_556 3_665 ?
F2 Ce1 Ce1 150.0 . 3_665 ?
F1 Ce1 Ce1 88.72(7) . 3_665 ?
F1 Ce1 Ce1 148.72(7) 3 3_665 ?
Ce1 Ce1 Ce1 60.0 2_655 3_665 ?
F3 Ce1 Ce1 75.16(6) 16_556 3 ?
F3 Ce1 Ce1 75.16(6) . 3 ?
F4 Ce1 Ce1 104.45(6) 17_656 3 ?
F4 Ce1 Ce1 104.45(6) 2_655 3 ?
F4 Ce1 Ce1 146.50(4) . 3 ?
F4 Ce1 Ce1 146.50(4) 16_556 3 ?
F2 Ce1 Ce1 30.0 . 3 ?
F1 Ce1 Ce1 91.28(7) . 3 ?
F1 Ce1 Ce1 31.28(7) 3 3 ?
Ce1 Ce1 Ce1 120.0 2_655 3 ?
Ce1 Ce1 Ce1 180.0 3_665 3 ?
F4 Cs1 F4 49.29(7) 15 14_565 ?
F4 Cs1 F4 49.29(7) 15 13_665 ?
F4 Cs1 F4 49.29(7) 14_565 13_665 ?
F4 Cs1 F4 124.88(4) 15 . ?
F4 Cs1 F4 124.88(4) 14_565 . ?
F4 Cs1 F4 84.85(6) 13_665 . ?
F4 Cs1 F4 124.88(4) 15 2_665 ?
F4 Cs1 F4 84.85(6) 14_565 2_665 ?
F4 Cs1 F4 124.88(4) 13_665 2_665 ?
F4 Cs1 F4 105.01(5) . 2_665 ?
F4 Cs1 F4 84.85(6) 15 3_565 ?
F4 Cs1 F4 124.88(4) 14_565 3_565 ?
F4 Cs1 F4 124.88(4) 13_665 3_565 ?
F4 Cs1 F4 105.01(5) . 3_565 ?
F4 Cs1 F4 105.01(5) 2_665 3_565 ?
F4 Cs1 F1 120.41(5) 15 3_565 ?
F4 Cs1 F1 120.41(5) 14_565 3_565 ?
F4 Cs1 F1 167.98(6) 13_665 3_565 ?
F4 Cs1 F1 107.17(6) . 3_565 ?
F4 Cs1 F1 52.93(3) 2_665 3_565 ?
F4 Cs1 F1 52.93(3) 3_565 3_565 ?
F4 Cs1 F1 120.41(5) 15 . ?
F4 Cs1 F1 167.98(6) 14_565 . ?
F4 Cs1 F1 120.41(5) 13_665 . ?
F4 Cs1 F1 52.93(3) . . ?
F4 Cs1 F1 107.17(6) 2_665 . ?
F4 Cs1 F1 52.93(3) 3_565 . ?
F1 Cs1 F1 68.93(7) 3_565 . ?
F4 Cs1 F1 167.98(6) 15 2_665 ?
F4 Cs1 F1 120.41(5) 14_565 2_665 ?
F4 Cs1 F1 120.41(5) 13_665 2_665 ?
F4 Cs1 F1 52.93(3) . 2_665 ?
F4 Cs1 F1 52.93(3) 2_665 2_665 ?
F4 Cs1 F1 107.17(6) 3_565 2_665 ?
F1 Cs1 F1 68.93(7) 3_565 2_665 ?
F1 Cs1 F1 68.93(7) . 2_665 ?
F4 Cs1 F3 46.19(3) 15 5_564 ?
F4 Cs1 F3 46.19(3) 14_565 5_564 ?
F4 Cs1 F3 84.53(6) 13_665 5_564 ?
F4 Cs1 F3 169.39(6) . 5_564 ?
F4 Cs1 F3 81.20(4) 2_665 5_564 ?
F4 Cs1 F3 81.20(4) 3_565 5_564 ?
F1 Cs1 F3 83.44(6) 3_565 5_564 ?
F1 Cs1 F3 134.11(2) . 5_564 ?
F1 Cs1 F3 134.11(2) 2_665 5_564 ?
F4 Cs1 F3 46.19(3) 15 6_554 ?
F4 Cs1 F3 84.53(6) 14_565 6_554 ?
F4 Cs1 F3 46.19(3) 13_665 6_554 ?
F4 Cs1 F3 81.20(4) . 6_554 ?
F4 Cs1 F3 169.39(6) 2_665 6_554 ?
F4 Cs1 F3 81.20(4) 3_565 6_554 ?
F1 Cs1 F3 134.11(2) 3_565 6_554 ?
F1 Cs1 F3 83.44(6) . 6_554 ?
F1 Cs1 F3 134.11(2) 2_665 6_554 ?
F3 Cs1 F3 91.43(6) 5_564 6_554 ?
F4 Cs1 F3 84.53(6) 15 4_664 ?
F4 Cs1 F3 46.19(3) 14_565 4_664 ?
F4 Cs1 F3 46.19(3) 13_665 4_664 ?
F4 Cs1 F3 81.20(4) . 4_664 ?
F4 Cs1 F3 81.20(4) 2_665 4_664 ?
F4 Cs1 F3 169.39(6) 3_565 4_664 ?
F1 Cs1 F3 134.11(2) 3_565 4_664 ?
F1 Cs1 F3 134.11(2) . 4_664 ?
F1 Cs1 F3 83.44(6) 2_665 4_664 ?
F3 Cs1 F3 91.43(6) 5_564 4_664 ?
F3 Cs1 F3 91.43(6) 6_554 4_664 ?
Ce1 F1 Ce1 117.44(14) 2 . ?
Ce1 F1 Cs1 109.84(2) 2 16_556 ?
Ce1 F1 Cs1 109.83(2) . 16_556 ?
Ce1 F1 Cs1 109.84(2) 2 . ?
Ce1 F1 Cs1 109.83(2) . . ?
Cs1 F1 Cs1 98.39(9) 16_556 . ?
Ce1 F2 Ce1 120.0 3 2 ?
Ce1 F2 Ce1 120.0 3 . ?
Ce1 F2 Ce1 120.0 2 . ?
Mn1 F3 Ce1 142.39(12) . . ?
Mn1 F3 Cs1 110.57(9) . 4_665 ?
Ce1 F3 Cs1 107.04(8) . 4_665 ?
Ce1 F4 Ce1 113.00(9) 3_665 . ?
Ce1 F4 Cs1 111.11(6) 3_665 13_665 ?
Ce1 F4 Cs1 111.11(6) . 13_665 ?
Ce1 F4 Cs1 112.60(6) 3_665 . ?
Ce1 F4 Cs1 112.60(6) . . ?
Cs1 F4 Cs1 95.15(6) 13_665 . ?
F3 Mn1 F3 89.89(9) . 15_556 ?
F3 Mn1 F3 90.11(9) . 3 ?
F3 Mn1 F3 180.00(11) 15_556 3 ?
F3 Mn1 F3 180.0 . 13_556 ?
F3 Mn1 F3 90.11(9) 15_556 13_556 ?
F3 Mn1 F3 89.89(9) 3 13_556 ?
F3 Mn1 F3 89.89(9) . 14_556 ?
F3 Mn1 F3 90.11(9) 15_556 14_556 ?
F3 Mn1 F3 89.89(9) 3 14_556 ?
F3 Mn1 F3 90.11(9) 13_556 14_556 ?
F3 Mn1 F3 90.11(9) . 2 ?
F3 Mn1 F3 89.89(9) 15_556 2 ?
F3 Mn1 F3 90.11(9) 3 2 ?
F3 Mn1 F3 89.89(9) 13_556 2 ?
F3 Mn1 F3 180.00(11) 14_556 2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 F3 2.179(2) 16_556 ?
Ce1 F3 2.179(2) . ?
Ce1 F4 2.3133(12) 17_656 ?
Ce1 F4 2.3133(12) 2_655 ?
Ce1 F4 2.3133(12) . ?
Ce1 F4 2.3133(12) 16_556 ?
Ce1 F2 2.3345(3) . ?
Ce1 F1 2.3656(17) . ?
Ce1 F1 2.3657(17) 3 ?
Ce1 Ce1 3.8580(5) 2_655 ?
Ce1 Ce1 3.8580(5) 3_665 ?
Ce1 Ce1 4.0434(5) 3 ?
Cs1 F4 3.241(2) 15 ?
Cs1 F4 3.241(2) 14_565 ?
Cs1 F4 3.241(2) 13_665 ?
Cs1 F4 3.276(2) . ?
Cs1 F4 3.276(2) 2_665 ?
Cs1 F4 3.276(2) 3_565 ?
Cs1 F1 3.315(2) 3_565 ?
Cs1 F1 3.315(2) . ?
Cs1 F1 3.315(2) 2_665 ?
Cs1 F3 3.474(2) 5_564 ?
Cs1 F3 3.474(2) 6_554 ?
Cs1 F3 3.474(2) 4_664 ?
F3 Mn1 2.068(2) . ?
