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#$Date: 2020-06-05 13:54:18 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704051.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_7704051
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 Ni'
_chemical_formula_weight         1048.89
_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                   7.8687(2)
_cell_length_b                   7.8687(2)
_cell_length_c                   12.8302(3)
_cell_measurement_reflns_used    8537
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      2.99
_cell_volume                     687.97(3)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0086
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10772
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.390
_diffrn_reflns_theta_min         4.363
_exptl_absorpt_coefficient_mu    16.470
_exptl_absorpt_correction_T_max  0.3839
_exptl_absorpt_correction_T_min  0.3035
_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            colourless
_exptl_crystal_density_diffrn    5.063
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0231
_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)+(0.0036P)²+14.2728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                330
_reflns_number_total             335
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00616e2.cif
_cod_data_source_block           Cs2NiCe2F16
_cod_depositor_comments
'Adding full bibliography for 7704051--7704058.cif.'
_cod_original_cell_volume        687.97(4)
_cod_database_code               7704051
_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.
;
_shelx_estimated_absorpt_t_min   0.638
_shelx_estimated_absorpt_t_max   0.853
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 0.34008(8) 0.17004(4) 0.250000 0.00772(15) Uani 1 4 d S T P . .
Cs1 Cs 0.333333 0.666667 0.05912(7) 0.0275(2) Uani 1 6 d S T P . .
F1 F 0.1748(5) 0.3495(10) 0.250000 0.0161(12) Uani 1 4 d S T P . .
F2 F 0.000000 0.000000 0.250000 0.014(2) Uani 1 12 d S T P . .
F3 F 0.2394(7) 0.1197(3) 0.4117(3) 0.0168(9) Uani 1 2 d S T P . .
F4 F 0.5527(3) 0.4473(3) 0.1566(3) 0.0127(8) Uani 1 2 d S T P . .
Ni1 Ni 0.000000 0.000000 0.500000 0.0096(4) 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'
Ni Ni 0.3393 1.1124 '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 143.4(2) 16_556 . ?
F3 Ce1 F4 133.55(11) 16_556 17_656 ?
F3 Ce1 F4 72.81(12) . 17_656 ?
F3 Ce1 F4 72.81(12) 16_556 2_655 ?
F3 Ce1 F4 133.55(11) . 2_655 ?
F4 Ce1 F4 62.47(16) 17_656 2_655 ?
F3 Ce1 F4 72.81(12) 16_556 . ?
F3 Ce1 F4 133.55(11) . . ?
F4 Ce1 F4 102.39(19) 17_656 . ?
F4 Ce1 F4 71.1(2) 2_655 . ?
F3 Ce1 F4 133.55(11) 16_556 16_556 ?
F3 Ce1 F4 72.81(12) . 16_556 ?
F4 Ce1 F4 71.1(2) 17_656 16_556 ?
F4 Ce1 F4 102.39(19) 2_655 16_556 ?
F4 Ce1 F4 62.46(16) . 16_556 ?
F3 Ce1 F2 71.70(12) 16_556 . ?
F3 Ce1 F2 71.70(12) . . ?
F4 Ce1 F2 128.80(10) 17_656 . ?
F4 Ce1 F2 128.80(10) 2_655 . ?
F4 Ce1 F2 128.81(10) . . ?
F4 Ce1 F2 128.80(10) 16_556 . ?
F3 Ce1 F1 81.35(7) 16_556 3 ?
F3 Ce1 F1 81.35(7) . 3 ?
F4 Ce1 F1 77.86(16) 17_656 3 ?
F4 Ce1 F1 77.86(16) 2_655 3 ?
F4 Ce1 F1 144.19(12) . 3 ?
F4 Ce1 F1 144.19(12) 16_556 3 ?
F2 Ce1 F1 61.36(14) . 3 ?
F3 Ce1 F1 81.35(7) 16_556 . ?
F3 Ce1 F1 81.35(7) . . ?
F4 Ce1 F1 144.19(12) 17_656 . ?
F4 Ce1 F1 144.19(12) 2_655 . ?
F4 Ce1 F1 77.86(16) . . ?
F4 Ce1 F1 77.86(16) 16_556 . ?
F2 Ce1 F1 61.36(14) . . ?
F1 Ce1 F1 122.7(3) 3 . ?
F3 Ce1 Ce1 105.78(10) 16_556 3_665 ?
F3 Ce1 Ce1 105.78(10) . 3_665 ?
F4 Ce1 Ce1 75.41(11) 17_656 3_665 ?
F4 Ce1 Ce1 75.41(11) 2_655 3_665 ?
F4 Ce1 Ce1 33.53(8) . 3_665 ?
F4 Ce1 Ce1 33.53(8) 16_556 3_665 ?
F2 Ce1 Ce1 150.0 . 3_665 ?
F1 Ce1 Ce1 148.64(14) 3 3_665 ?
F1 Ce1 Ce1 88.64(14) . 3_665 ?
F3 Ce1 Ce1 105.78(10) 16_556 2_655 ?
F3 Ce1 Ce1 105.78(10) . 2_655 ?
F4 Ce1 Ce1 33.53(8) 17_656 2_655 ?
F4 Ce1 Ce1 33.53(8) 2_655 2_655 ?
F4 Ce1 Ce1 75.41(11) . 2_655 ?
F4 Ce1 Ce1 75.41(11) 16_556 2_655 ?
F2 Ce1 Ce1 150.0 . 2_655 ?
F1 Ce1 Ce1 88.64(14) 3 2_655 ?
F1 Ce1 Ce1 148.64(14) . 2_655 ?
Ce1 Ce1 Ce1 60.0 3_665 2_655 ?
F3 Ce1 Ce1 74.22(10) 16_556 2 ?
F3 Ce1 Ce1 74.22(10) . 2 ?
F4 Ce1 Ce1 146.47(8) 17_656 2 ?
F4 Ce1 Ce1 146.47(8) 2_655 2 ?
F4 Ce1 Ce1 104.59(11) . 2 ?
F4 Ce1 Ce1 104.59(11) 16_556 2 ?
F2 Ce1 Ce1 30.0 . 2 ?
F1 Ce1 Ce1 91.36(14) 3 2 ?
F1 Ce1 Ce1 31.36(14) . 2 ?
Ce1 Ce1 Ce1 120.0 3_665 2 ?
Ce1 Ce1 Ce1 180.0 2_655 2 ?
F4 Cs1 F4 50.16(13) 15 14_565 ?
F4 Cs1 F4 50.16(13) 15 13_665 ?
F4 Cs1 F4 50.16(13) 14_565 13_665 ?
F4 Cs1 F4 124.21(6) 15 2_665 ?
F4 Cs1 F4 83.39(10) 14_565 2_665 ?
F4 Cs1 F4 124.21(6) 13_665 2_665 ?
F4 Cs1 F4 83.39(10) 15 3_565 ?
F4 Cs1 F4 124.21(6) 14_565 3_565 ?
F4 Cs1 F4 124.21(6) 13_665 3_565 ?
F4 Cs1 F4 106.07(8) 2_665 3_565 ?
F4 Cs1 F4 124.21(6) 15 . ?
F4 Cs1 F4 124.21(6) 14_565 . ?
F4 Cs1 F4 83.39(10) 13_665 . ?
F4 Cs1 F4 106.07(8) 2_665 . ?
F4 Cs1 F4 106.07(8) 3_565 . ?
F4 Cs1 F1 119.47(10) 15 3_565 ?
F4 Cs1 F1 119.47(10) 14_565 3_565 ?
F4 Cs1 F1 167.88(12) 13_665 3_565 ?
F4 Cs1 F1 53.52(5) 2_665 3_565 ?
F4 Cs1 F1 53.53(5) 3_565 3_565 ?
F4 Cs1 F1 108.73(11) . 3_565 ?
F4 Cs1 F1 167.88(12) 15 2_665 ?
F4 Cs1 F1 119.47(10) 14_565 2_665 ?
F4 Cs1 F1 119.47(10) 13_665 2_665 ?
F4 Cs1 F1 53.53(5) 2_665 2_665 ?
F4 Cs1 F1 108.73(11) 3_565 2_665 ?
F4 Cs1 F1 53.52(5) . 2_665 ?
F1 Cs1 F1 69.92(14) 3_565 2_665 ?
F4 Cs1 F1 119.47(10) 15 . ?
F4 Cs1 F1 167.88(12) 14_565 . ?
F4 Cs1 F1 119.47(10) 13_665 . ?
F4 Cs1 F1 108.73(11) 2_665 . ?
F4 Cs1 F1 53.53(5) 3_565 . ?
F4 Cs1 F1 53.52(5) . . ?
F1 Cs1 F1 69.92(14) 3_565 . ?
F1 Cs1 F1 69.92(14) 2_665 . ?
F4 Cs1 F3 47.13(6) 15 5_564 ?
F4 Cs1 F3 47.13(6) 14_565 5_564 ?
F4 Cs1 F3 86.29(11) 13_665 5_564 ?
F4 Cs1 F3 79.83(6) 2_665 5_564 ?
F4 Cs1 F3 79.83(6) 3_565 5_564 ?
F4 Cs1 F3 169.67(10) . 5_564 ?
F1 Cs1 F3 81.59(11) 3_565 5_564 ?
F1 Cs1 F3 133.31(4) 2_665 5_564 ?
F1 Cs1 F3 133.31(4) . 5_564 ?
F4 Cs1 F3 47.13(6) 15 6_554 ?
F4 Cs1 F3 86.29(11) 14_565 6_554 ?
F4 Cs1 F3 47.13(6) 13_665 6_554 ?
F4 Cs1 F3 169.67(10) 2_665 6_554 ?
F4 Cs1 F3 79.83(6) 3_565 6_554 ?
F4 Cs1 F3 79.83(6) . 6_554 ?
F1 Cs1 F3 133.31(4) 3_565 6_554 ?
F1 Cs1 F3 133.31(4) 2_665 6_554 ?
F1 Cs1 F3 81.59(12) . 6_554 ?
F3 Cs1 F3 93.13(9) 5_564 6_554 ?
F4 Cs1 F3 86.29(11) 15 4_664 ?
F4 Cs1 F3 47.13(6) 14_565 4_664 ?
F4 Cs1 F3 47.13(6) 13_665 4_664 ?
F4 Cs1 F3 79.83(6) 2_665 4_664 ?
F4 Cs1 F3 169.67(10) 3_565 4_664 ?
F4 Cs1 F3 79.83(6) . 4_664 ?
F1 Cs1 F3 133.31(4) 3_565 4_664 ?
F1 Cs1 F3 81.59(12) 2_665 4_664 ?
F1 Cs1 F3 133.31(4) . 4_664 ?
F3 Cs1 F3 93.13(9) 5_564 4_664 ?
F3 Cs1 F3 93.13(9) 6_554 4_664 ?
Ce1 F1 Ce1 117.3(3) 2 . ?
Ce1 F1 Cs1 110.14(5) 2 16_556 ?
Ce1 F1 Cs1 110.14(5) . 16_556 ?
Ce1 F1 Cs1 110.14(5) 2 . ?
Ce1 F1 Cs1 110.14(5) . . ?
Cs1 F1 Cs1 97.15(18) 16_556 . ?
Ce1 F2 Ce1 120.000(1) 2 . ?
Ce1 F2 Ce1 120.0 2 3 ?
Ce1 F2 Ce1 120.0 . 3 ?
Ni1 F3 Ce1 143.1(2) . . ?
Ni1 F3 Cs1 112.20(15) . 4_665 ?
Ce1 F3 Cs1 104.72(15) . 4_665 ?
Ce1 F4 Ce1 112.94(16) . 3_665 ?
Ce1 F4 Cs1 111.03(11) . 13_665 ?
Ce1 F4 Cs1 111.03(11) 3_665 13_665 ?
Ce1 F4 Cs1 112.07(12) . . ?
Ce1 F4 Cs1 112.07(12) 3_665 . ?
Cs1 F4 Cs1 96.61(10) 13_665 . ?
F3 Ni1 F3 89.32(17) . 15_556 ?
F3 Ni1 F3 90.68(17) . 3 ?
F3 Ni1 F3 180.0(2) 15_556 3 ?
F3 Ni1 F3 90.68(17) . 2 ?
F3 Ni1 F3 89.32(17) 15_556 2 ?
F3 Ni1 F3 90.68(17) 3 2 ?
F3 Ni1 F3 89.32(17) . 14_556 ?
F3 Ni1 F3 90.68(17) 15_556 14_556 ?
F3 Ni1 F3 89.32(17) 3 14_556 ?
F3 Ni1 F3 180.00(19) 2 14_556 ?
F3 Ni1 F3 180.0 . 13_556 ?
F3 Ni1 F3 90.68(17) 15_556 13_556 ?
F3 Ni1 F3 89.32(17) 3 13_556 ?
F3 Ni1 F3 89.32(17) 2 13_556 ?
F3 Ni1 F3 90.68(17) 14_556 13_556 ?
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 2.185(4) 16_556 ?
Ce1 F3 2.185(4) . ?
Ce1 F4 2.312(2) 17_656 ?
Ce1 F4 2.312(2) 2_655 ?
Ce1 F4 2.312(2) . ?
Ce1 F4 2.312(2) 16_556 ?
Ce1 F2 2.3175(6) . ?
Ce1 F1 2.350(4) 3 ?
Ce1 F1 2.350(4) . ?
Ce1 Ce1 3.8547(10) 3_665 ?
Ce1 Ce1 3.8548(10) 2_655 ?
Ce1 Ce1 4.0139(10) 2 ?
Cs1 F4 3.173(4) 15 ?
Cs1 F4 3.173(4) 14_565 ?
Cs1 F4 3.173(4) 13_665 ?
Cs1 F4 3.241(4) 2_665 ?
Cs1 F4 3.241(4) 3_565 ?
Cs1 F4 3.241(4) . ?
Cs1 F1 3.266(5) 3_565 ?
Cs1 F1 3.266(5) 2_665 ?
Cs1 F1 3.266(5) . ?
Cs1 F3 3.472(4) 5_564 ?
Cs1 F3 3.472(4) 6_554 ?
Cs1 F3 3.472(4) 4_664 ?
F3 Ni1 1.987(4) . ?
