#------------------------------------------------------------------------------
#$Date: 2019-10-24 03:33:52 +0300 (Thu, 24 Oct 2019) $
#$Revision: 219470 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/47/7234758.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_7234758
loop_
_publ_author_name
'Ye, Le'
'Gong, Zhi-Xin'
'Shi, Chao'
'Ma, Jia-Jun'
'Liang, Hao'
'Qi, Fangwei'
'E, Dian-yu'
'Wang, Chang-Feng'
'Zhang, Yi'
'Ye, Heng-Yun'
_publ_section_title
;
 (H2dabco)[Na(BF4)3]: an ABX3-type inorganic-organic hybrid perovskite
 compound with dielectric switching above room-temperature
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01454C
_journal_year                    2019
_chemical_formula_moiety         'B6 F24 Na, 2(C6 H14 N2), Na'
_chemical_formula_sum            'C12 H28 B6 F24 N4 Na2'
_chemical_formula_weight         795.22
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-10-18 deposited with the CCDC.    2019-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.1593(13)
_cell_length_b                   7.1593(13)
_cell_length_c                   7.1593(13)
_cell_measurement_reflns_used    885
_cell_measurement_temperature    408(2)
_cell_measurement_theta_max      30.411
_cell_measurement_theta_min      2.845
_cell_volume                     366.95(12)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      408(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            885
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.411
_diffrn_reflns_theta_min         2.845
_exptl_absorpt_coefficient_mu    0.231
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       block
_exptl_crystal_F_000             196
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.567
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         142
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.557
_refine_ls_R_factor_all          0.2858
_refine_ls_R_factor_gt           0.2329
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6364
_refine_ls_wR_factor_ref         0.6589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                73
_reflns_number_total             142
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01454c2.cif
_cod_data_source_block           1-HTP
_cod_original_cell_volume        367.0(2)
_cod_database_code               7234758
_shelx_shelxl_version_number     2017/1
_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'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
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
Na1 Na 0.000000 0.000000 0.000000 0.225(16) Uani 1 48 d S T P
C1 C 0.3778(19) -0.6222(19) 0.3778(19) 0.131(10) Uani 0.6500(1) 6 d S T P
C2 C 0.257(5) -0.500000 0.500000 0.179(15) Uani 0.6500(1) 8 d S T P
F1 F 0.158(3) -0.594(4) 1.000000 0.37(2) Uani 0.5 2 d S T P
B1 B 0.000000 -0.500000 1.000000 0.079(7) Uani 1 16 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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
C2 C1 C2 109.2(12) . 9_645
C2 C1 C2 109.2(11) . 5_546
C2 C1 C2 109.2(12) 9_645 5_546
C2 C1 C1 54.6(6) . 26_556
C2 C1 C1 125.0(11) 9_645 26_556
C2 C1 C1 54.6(6) 5_546 26_556
C2 C1 C1 125.0(11) . 28_655
C2 C1 C1 54.6(6) 9_645 28_655
C2 C1 C1 54.6(6) 5_546 28_655
C1 C1 C1 90.0 26_556 28_655
C2 C1 C1 54.6(6) . 27_545
C2 C1 C1 54.6(6) 9_645 27_545
C2 C1 C1 125.0(11) 5_546 27_545
C1 C1 C1 90.000(1) 26_556 27_545
C1 C1 C1 90.000(2) 28_655 27_545
C1 C2 C1 70.8(11) 4_546 27_545
C1 C2 C1 70.8(11) 4_546 26_556
C1 C2 C1 110(2) 27_545 26_556
C1 C2 C1 110(2) 4_546 .
C1 C2 C1 70.8(11) 27_545 .
C1 C2 C1 70.8(11) 26_556 .
B1 F1 F1 59.4(8) . 27_545
B1 F1 F1 52.5(4) . 21_456
F1 F1 F1 90.001(3) 27_545 21_456
B1 F1 F1 52.5(4) . 23_656
F1 F1 F1 90.001(2) 27_545 23_656
F1 F1 F1 90.001(1) 21_456 23_656
F1 B1 F1 105.0(7) . 45_646
F1 B1 F1 75.0(7) . 21_456
F1 B1 F1 180.0 45_646 21_456
F1 B1 F1 118.8(16) . 3_557
F1 B1 F1 105.0(7) 45_646 3_557
F1 B1 F1 75.0(7) 21_456 3_557
F1 B1 F1 61.2(16) . 27_545
F1 B1 F1 75.0(7) 45_646 27_545
F1 B1 F1 105.0(7) 21_456 27_545
F1 B1 F1 180.0 3_557 27_545
F1 B1 F1 105.0(7) . 47_446
F1 B1 F1 118.8(16) 45_646 47_446
F1 B1 F1 61.2(16) 21_456 47_446
F1 B1 F1 105.0(7) 3_557 47_446
F1 B1 F1 75.0(7) 27_545 47_446
F1 B1 F1 180.0 . 25_547
F1 B1 F1 75.0(7) 45_646 25_547
F1 B1 F1 105.0(7) 21_456 25_547
F1 B1 F1 61.2(16) 3_557 25_547
F1 B1 F1 118.8(16) 27_545 25_547
F1 B1 F1 75.0(7) 47_446 25_547
F1 B1 F1 75.0(7) . 23_656
F1 B1 F1 61.2(16) 45_646 23_656
F1 B1 F1 118.8(16) 21_456 23_656
F1 B1 F1 75.0(7) 3_557 23_656
F1 B1 F1 105.0(7) 27_545 23_656
F1 B1 F1 180.0 47_446 23_656
F1 B1 F1 105.0(7) 25_547 23_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.51(2) .
C1 C2 1.51(2) 9_645
C1 C2 1.51(2) 5_546
C1 C1 1.75(3) 26_556
C1 C1 1.75(3) 28_655
C1 C1 1.75(3) 27_545
F1 B1 1.31(3) .
F1 F1 1.34(5) 27_545
F1 F1 1.60(3) 21_456
F1 F1 1.60(3) 23_656
