#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:30:31 +0100 (dom 24 de nov de 2019) $
#$Revision: 237641 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/73/7237397.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_7237397
loop_
_publ_author_name
'Fan, Guang-Meng'
'Shi, Chao'
'Qiao, Liang'
'Li, Hao-Jie'
'Ye, Heng-Yun'
_publ_section_title
;
 Photoluminescence of Sn2+--I−-mixed molecular perovskites
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8349
_journal_paper_doi               10.1039/C8TC02587H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C7 H20 B3 F12 N3'
_chemical_formula_weight         406.69
_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'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-17 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.4699(6)
_cell_length_b                   7.4699(6)
_cell_length_c                   7.4699(6)
_cell_measurement_reflns_used    123
_cell_measurement_temperature    408(2)
_cell_measurement_theta_max      19.2050
_cell_measurement_theta_min      3.8340
_cell_volume                     416.82(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      408(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Rigaku-oxford Xtlab synerngy'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            666
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.930
_diffrn_reflns_theta_min         2.727
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51539
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             184.6
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.107
_refine_diff_density_min         -0.097
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.454
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         144
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      2.439
_refine_ls_R_factor_all          0.2701
_refine_ls_R_factor_gt           0.2214
_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          0.6111
_refine_ls_wR_factor_ref         0.6333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                68
_reflns_number_total             144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc02587h2.cif
_cod_data_source_block           1
_cod_original_cell_volume        416.82(10)
_cod_database_code               7237397
_shelx_shelxl_version_number     2014/7
_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
N1 N 0.0000 0.0000 -1.0000 0.136(10) Uani 1 48 d S T P
F1 F 0.145(2) -0.602(2) 1.0000 0.325(12) Uani 0.5 2 d S T P
B1 B 0.0000 -0.5000 1.0000 0.121(8) Uani 1 16 d S T P
C2 C 0.374(3) -0.626(3) 1.374(3) 0.271(16) Uani 0.6500(1) 6 d DS T P
C1 C 0.5000 -0.5000 1.259(5) 0.32(3) Uani 0.6500(1) 8 d DS 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'
N N 0.0061 0.0033 '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
B1 F1 F1 54.8(5) . 27_545
B1 F1 F1 54.7(2) . 21_456
F1 F1 F1 89.999(3) 27_545 21_456
B1 F1 F1 54.7(2) . 23_656
F1 F1 F1 89.999(2) 27_545 23_656
F1 F1 F1 90.000(1) 21_456 23_656
F1 B1 F1 180.0 45_646 21_456
F1 B1 F1 70.6(5) 45_646 27_545
F1 B1 F1 109.4(5) 21_456 27_545
F1 B1 F1 109.4(5) 45_646 3_557
F1 B1 F1 70.6(5) 21_456 3_557
F1 B1 F1 180.0 27_545 3_557
F1 B1 F1 109.6(10) 45_646 47_446
F1 B1 F1 70.4(10) 21_456 47_446
F1 B1 F1 70.6(5) 27_545 47_446
F1 B1 F1 109.4(5) 3_557 47_446
F1 B1 F1 70.6(5) 45_646 25_547
F1 B1 F1 109.4(5) 21_456 25_547
F1 B1 F1 109.6(10) 27_545 25_547
F1 B1 F1 70.4(10) 3_557 25_547
F1 B1 F1 70.6(5) 47_446 25_547
F1 B1 F1 70.4(10) 45_646 23_656
F1 B1 F1 109.6(10) 21_456 23_656
F1 B1 F1 109.4(5) 27_545 23_656
F1 B1 F1 70.6(5) 3_557 23_656
F1 B1 F1 180.0 47_446 23_656
F1 B1 F1 109.4(5) 25_547 23_656
F1 B1 F1 109.4(5) 45_646 .
F1 B1 F1 70.6(5) 21_456 .
F1 B1 F1 70.4(10) 27_545 .
F1 B1 F1 109.6(10) 3_557 .
F1 B1 F1 109.4(5) 47_446 .
F1 B1 F1 180.0(11) 25_547 .
F1 B1 F1 70.6(5) 23_656 .
C1 C2 C1 107(2) 9_636 5_447
C1 C2 C1 107(2) 9_636 .
C1 C2 C1 107(2) 5_447 .
C1 C2 C2 123(2) 9_636 27_545
C1 C2 C2 53.5(11) 5_447 27_545
C1 C2 C2 53.5(11) . 27_545
C1 C2 C2 53.5(11) 9_636 28_655
C1 C2 C2 123(2) 5_447 28_655
C1 C2 C2 53.5(11) . 28_655
C2 C2 C2 90.000(9) 27_545 28_655
C1 C2 C2 53.5(11) 9_636 26_558
C1 C2 C2 53.5(11) 5_447 26_558
C1 C2 C2 123(2) . 26_558
C2 C2 C2 90.000(4) 27_545 26_558
C2 C2 C2 90.000(3) 28_655 26_558
C2 C1 C2 73(2) 2_645 28_655
C2 C1 C2 73(2) 2_645 27_545
C2 C1 C2 114(4) 28_655 27_545
C2 C1 C2 114(4) 2_645 .
C2 C1 C2 73(2) 28_655 .
C2 C1 C2 73(2) 27_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 B1 1.33(2) .
F1 F1 1.53(3) 27_545
F1 F1 1.53(3) 21_456
F1 F1 1.53(3) 23_656
B1 F1 1.33(2) 45_646
B1 F1 1.33(2) 21_456
B1 F1 1.33(2) 27_545
B1 F1 1.33(2) 3_557
B1 F1 1.33(2) 47_446
B1 F1 1.33(2) 25_547
B1 F1 1.33(2) 23_656
C2 C1 1.587(17) 9_636
C2 C1 1.587(17) 5_447
C2 C1 1.587(17) .
C2 C2 1.89(5) 27_545
C2 C2 1.89(5) 28_655
C2 C2 1.89(5) 26_558
C1 C2 1.587(17) 2_645
C1 C2 1.587(17) 28_655
C1 C2 1.587(17) 27_545
