#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:54:18 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704052.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_7704052
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_moiety         'Ce3 Cs2 F16 Zn1'
_chemical_formula_sum            'Ce3 Cs2 F16 Zn'
_chemical_formula_weight         1055.55
_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'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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                   7.8769(2)
_cell_length_b                   7.8769(2)
_cell_length_c                   12.9013(3)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      2.99
_cell_volume                     693.23(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      304.1
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16989
_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         31.444
_diffrn_reflns_theta_min         2.986
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.717
_exptl_absorpt_correction_T_max  0.2694
_exptl_absorpt_correction_T_min  0.1917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1254 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.7116.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.057
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00117(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0116
_refine_ls_R_factor_gt           0.0113
_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)+(0.0048P)²+1.5989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0236
_refine_ls_wR_factor_ref         0.0237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                471
_reflns_number_total             480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00616e2.cif
_cod_data_source_block           Cs2ZnCe3F16
_cod_depositor_comments
'Adding full bibliography for 7704051--7704058.cif.'
_cod_original_cell_volume        693.23(4)
_cod_database_code               7704052
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.851
_shelx_estimated_absorpt_t_min   0.731
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.34014(3) 0.17007(2) 0.250000 0.00796(6) Uani 1 4 d S T P . .
Cs1 Cs 0.333333 0.666667 0.05869(3) 0.02898(9) Uani 1 6 d S T P . .
F1 F 0.17586(16) 0.3517(3) 0.250000 0.0162(4) Uani 1 4 d S T P . .
F2 F 0.000000 0.000000 0.250000 0.0121(7) Uani 1 12 d S T P . .
F3 F 0.2416(2) 0.12080(12) 0.41109(12) 0.0193(3) Uani 1 2 d S T P . .
F4 F 0.55247(12) 0.44753(12) 0.15709(11) 0.0143(3) Uani 1 2 d S T P . .
Zn1 Zn 0.000000 0.000000 0.500000 0.00979(13) 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'
Zn Zn 0.2839 1.4301 '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
Ce1 Ce1 Ce1 180.0 2_655 2 ?
Ce1 Ce1 Ce1 60.0 3_665 2_655 ?
Ce1 Ce1 Ce1 120.0 3_665 2 ?
F1 Ce1 Ce1 148.34(5) 3 3_665 ?
F1 Ce1 Ce1 91.66(5) 3 2 ?
F1 Ce1 Ce1 88.34(5) . 3_665 ?
F1 Ce1 Ce1 88.34(5) 3 2_655 ?
F1 Ce1 Ce1 31.66(5) . 2 ?
F1 Ce1 Ce1 148.34(5) . 2_655 ?
F1 Ce1 F1 123.32(9) 3 . ?
F2 Ce1 Ce1 150.0 . 3_665 ?
F2 Ce1 Ce1 150.0 . 2_655 ?
F2 Ce1 Ce1 30.000(1) . 2 ?
F2 Ce1 F1 61.66(5) . 3 ?
F2 Ce1 F1 61.66(5) . . ?
F3 Ce1 Ce1 105.46(4) . 2_655 ?
F3 Ce1 Ce1 74.54(4) 16_556 2 ?
F3 Ce1 Ce1 105.46(4) 16_556 3_665 ?
F3 Ce1 Ce1 105.46(4) . 3_665 ?
F3 Ce1 Ce1 74.54(4) . 2 ?
F3 Ce1 Ce1 105.46(4) 16_556 2_655 ?
F3 Ce1 F1 81.60(2) 16_556 . ?
F3 Ce1 F1 81.60(2) 16_556 3 ?
F3 Ce1 F1 81.60(2) . 3 ?
F3 Ce1 F1 81.60(2) . . ?
F3 Ce1 F2 72.08(4) 16_556 . ?
F3 Ce1 F2 72.08(4) . . ?
F3 Ce1 F3 144.15(9) 16_556 . ?
F3 Ce1 F4 72.53(4) . 17_656 ?
F3 Ce1 F4 133.27(4) . . ?
F3 Ce1 F4 133.27(4) 16_556 17_656 ?
F3 Ce1 F4 133.27(4) 16_556 16_556 ?
F3 Ce1 F4 72.53(5) 16_556 . ?
F3 Ce1 F4 133.27(4) . 2_655 ?
F3 Ce1 F4 72.53(5) . 16_556 ?
F3 Ce1 F4 72.53(4) 16_556 2_655 ?
F4 Ce1 Ce1 104.51(4) . 2 ?
F4 Ce1 Ce1 104.51(4) 16_556 2 ?
F4 Ce1 Ce1 146.47(3) 2_655 2 ?
F4 Ce1 Ce1 33.53(3) 2_655 2_655 ?
F4 Ce1 Ce1 75.49(4) 17_656 3_665 ?
F4 Ce1 Ce1 75.49(4) 2_655 3_665 ?
F4 Ce1 Ce1 33.53(3) 17_656 2_655 ?
F4 Ce1 Ce1 75.49(4) 16_556 2_655 ?
F4 Ce1 Ce1 33.53(3) 16_556 3_665 ?
F4 Ce1 Ce1 75.49(4) . 2_655 ?
F4 Ce1 Ce1 33.53(3) . 3_665 ?
F4 Ce1 Ce1 146.47(3) 17_656 2 ?
F4 Ce1 F1 77.52(6) 2_655 3 ?
F4 Ce1 F1 77.52(6) . . ?
F4 Ce1 F1 144.12(4) . 3 ?
F4 Ce1 F1 77.52(6) 17_656 3 ?
F4 Ce1 F1 77.52(6) 16_556 . ?
F4 Ce1 F1 144.12(4) 2_655 . ?
F4 Ce1 F1 144.12(4) 16_556 3 ?
F4 Ce1 F1 144.12(4) 17_656 . ?
F4 Ce1 F2 128.75(4) . . ?
F4 Ce1 F2 128.75(4) 2_655 . ?
F4 Ce1 F2 128.75(4) 17_656 . ?
F4 Ce1 F2 128.75(4) 16_556 . ?
F4 Ce1 F4 71.33(8) 2_655 . ?
F4 Ce1 F4 102.50(7) 17_656 . ?
F4 Ce1 F4 71.33(8) 17_656 16_556 ?
F4 Ce1 F4 102.50(7) 2_655 16_556 ?
F4 Ce1 F4 62.39(6) . 16_556 ?
F4 Ce1 F4 62.39(6) 17_656 2_655 ?
F1 Cs1 F1 69.31(5) 3_565 . ?
F1 Cs1 F1 69.31(5) 2_665 . ?
F1 Cs1 F1 69.31(5) 3_565 2_665 ?
F1 Cs1 F3 133.508(16) 3_565 6_554 ?
F1 Cs1 F3 133.508(16) 3_565 4_664 ?
F1 Cs1 F3 82.26(4) 3_565 5_564 ?
F1 Cs1 F3 82.26(4) 2_665 4_664 ?
F1 Cs1 F3 82.26(4) . 6_554 ?
F1 Cs1 F3 133.508(16) . 5_564 ?
F1 Cs1 F3 133.507(16) . 4_664 ?
F1 Cs1 F3 133.507(16) 2_665 6_554 ?
F1 Cs1 F3 133.508(16) 2_665 5_564 ?
F3 Cs1 F3 92.75(4) 6_554 4_664 ?
F3 Cs1 F3 92.75(4) 5_564 4_664 ?
F3 Cs1 F3 92.75(4) 5_564 6_554 ?
F4 Cs1 F1 53.346(19) 2_665 3_565 ?
F4 Cs1 F1 119.86(3) 13_665 2_665 ?
F4 Cs1 F1 119.86(3) 13_665 . ?
F4 Cs1 F1 53.347(19) 3_565 3_565 ?
F4 Cs1 F1 119.86(3) 15 . ?
F4 Cs1 F1 119.86(3) 14_565 2_665 ?
F4 Cs1 F1 168.19(4) 15 2_665 ?
F4 Cs1 F1 108.03(4) 3_565 2_665 ?
F4 Cs1 F1 53.347(19) 3_565 . ?
F4 Cs1 F1 53.347(19) . 2_665 ?
F4 Cs1 F1 119.86(3) 15 3_565 ?
F4 Cs1 F1 108.03(4) . 3_565 ?
F4 Cs1 F1 53.347(19) . . ?
F4 Cs1 F1 108.03(4) 2_665 . ?
F4 Cs1 F1 168.19(4) 14_565 . ?
F4 Cs1 F1 119.86(3) 14_565 3_565 ?
F4 Cs1 F1 53.348(19) 2_665 2_665 ?
F4 Cs1 F1 168.20(4) 13_665 3_565 ?
F4 Cs1 F3 46.91(2) 15 5_564 ?
F4 Cs1 F3 169.71(4) 2_665 6_554 ?
F4 Cs1 F3 46.91(2) 13_665 4_664 ?
F4 Cs1 F3 80.20(2) . 4_664 ?
F4 Cs1 F3 85.94(4) 15 4_664 ?
F4 Cs1 F3 46.91(2) 14_565 4_664 ?
F4 Cs1 F3 169.71(4) 3_565 4_664 ?
F4 Cs1 F3 46.91(2) 14_565 5_564 ?
F4 Cs1 F3 80.20(2) 3_565 5_564 ?
F4 Cs1 F3 80.20(2) . 6_554 ?
F4 Cs1 F3 169.71(4) . 5_564 ?
F4 Cs1 F3 85.94(4) 13_665 5_564 ?
F4 Cs1 F3 46.91(2) 15 6_554 ?
F4 Cs1 F3 80.20(2) 2_665 4_664 ?
F4 Cs1 F3 46.91(2) 13_665 6_554 ?
F4 Cs1 F3 80.20(2) 2_665 5_564 ?
F4 Cs1 F3 80.20(2) 3_565 6_554 ?
F4 Cs1 F3 85.94(4) 14_565 6_554 ?
F4 Cs1 F4 124.46(2) 14_565 3_565 ?
F4 Cs1 F4 83.77(4) 14_565 2_665 ?
F4 Cs1 F4 124.46(2) 13_665 2_665 ?
F4 Cs1 F4 105.72(3) 3_565 . ?
F4 Cs1 F4 83.77(4) 13_665 . ?
F4 Cs1 F4 105.72(3) 2_665 . ?
F4 Cs1 F4 124.46(2) 15 . ?
F4 Cs1 F4 124.46(2) 13_665 3_565 ?
F4 Cs1 F4 83.77(4) 15 3_565 ?
F4 Cs1 F4 124.46(2) 14_565 . ?
F4 Cs1 F4 50.04(5) 15 13_665 ?
F4 Cs1 F4 105.72(3) 2_665 3_565 ?
F4 Cs1 F4 50.04(5) 14_565 13_665 ?
F4 Cs1 F4 124.46(2) 15 2_665 ?
F4 Cs1 F4 50.04(5) 15 14_565 ?
Ce1 F1 Ce1 116.68(9) 2 . ?
Ce1 F1 Cs1 110.159(15) . . ?
Ce1 F1 Cs1 110.160(15) 2 . ?
Ce1 F1 Cs1 110.160(15) . 16_556 ?
Ce1 F1 Cs1 110.160(15) 2 16_556 ?
Cs1 F1 Cs1 97.92(6) 16_556 . ?
Ce1 F2 Ce1 120.0 2 3 ?
Ce1 F2 Ce1 120.0 . 3 ?
Ce1 F2 Ce1 120.0 2 . ?
Ce1 F3 Cs1 105.37(6) . 4_665 ?
Zn1 F3 Ce1 142.76(8) . . ?
Zn1 F3 Cs1 111.87(6) . 4_665 ?
Ce1 F4 Ce1 112.94(6) . 3_665 ?
Ce1 F4 Cs1 110.99(4) . 13_665 ?
Ce1 F4 Cs1 110.99(4) 3_665 13_665 ?
Ce1 F4 Cs1 112.28(4) . . ?
Ce1 F4 Cs1 112.28(4) 3_665 . ?
Cs1 F4 Cs1 96.23(4) 13_665 . ?
F3 Zn1 F3 89.40(6) 3 14_556 ?
F3 Zn1 F3 90.60(6) 3 2 ?
F3 Zn1 F3 90.60(6) 15_556 14_556 ?
F3 Zn1 F3 90.60(6) . 2 ?
F3 Zn1 F3 89.40(6) 15_556 2 ?
F3 Zn1 F3 180.00(7) 14_556 2 ?
F3 Zn1 F3 89.40(6) . 15_556 ?
F3 Zn1 F3 180.0 . 13_556 ?
F3 Zn1 F3 90.60(6) 13_556 14_556 ?
F3 Zn1 F3 90.60(6) 15_556 13_556 ?
F3 Zn1 F3 90.60(6) . 3 ?
F3 Zn1 F3 89.40(6) 3 13_556 ?
F3 Zn1 F3 89.40(6) 13_556 2 ?
F3 Zn1 F3 89.40(6) . 14_556 ?
F3 Zn1 F3 180.00(7) 15_556 3 ?
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 Ce1 4.0188(3) 2 ?
Ce1 Ce1 3.8580(3) 3_665 ?
Ce1 Ce1 3.8581(3) 2_655 ?
Ce1 F1 2.3608(12) 3 ?
Ce1 F1 2.3608(12) . ?
Ce1 F2 2.32030(19) . ?
Ce1 F3 2.1843(15) . ?
Ce1 F3 2.1842(15) 16_556 ?
Ce1 F4 2.3141(8) . ?
Ce1 F4 2.3141(8) 16_556 ?
Ce1 F4 2.3141(8) 2_655 ?
Ce1 F4 2.3141(8) 17_656 ?
Cs1 F1 3.2722(15) . ?
Cs1 F1 3.2722(15) 3_565 ?
Cs1 F1 3.2722(15) 2_665 ?
Cs1 F3 3.4690(16) 5_564 ?
Cs1 F3 3.4690(16) 4_664 ?
Cs1 F3 3.4690(16) 6_554 ?
Cs1 F4 3.1902(15) 14_565 ?
Cs1 F4 3.1902(15) 15 ?
Cs1 F4 3.1902(15) 13_665 ?
Cs1 F4 3.2481(16) 2_665 ?
Cs1 F4 3.2481(16) . ?
Cs1 F4 3.2481(16) 3_565 ?
F3 Zn1 2.0080(15) . ?
