#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:43:41 +0300 (Fri, 05 May 2023) $
#$Revision: 283352 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712206.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_7712206
loop_
_publ_author_name
'Wang, Ze-Jie'
'Wu, Ling-Kun'
'Wang, Na'
'Hu, Qian-Qian'
'Li, Jian-Rong'
'Ye, Heng-Yun'
_publ_section_title
;
 Tuning the luminescent properties of a three-dimensional perovskite
 ferroelectric (Me-Hdabco)CsI₃via Sn(II) doping.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2799
_journal_page_last               2803
_journal_paper_doi               10.1039/d2dt03939g
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'Cs1 I3, 0.5(N12)'
_chemical_formula_sum            'C4 H9 Cs I3 N2'
_chemical_formula_weight         598.74
_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_date             2022-11-22
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-07 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.4727(18)
_cell_length_b                   7.4727(18)
_cell_length_c                   7.4727(18)
_cell_measurement_reflns_used    1187
_cell_measurement_temperature    453.15
_cell_measurement_theta_max      29.0700
_cell_measurement_theta_min      2.7080
_cell_volume                     417.28(17)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      453.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Hybrid Pixel Array Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2693
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.918
_diffrn_reflns_theta_min         2.726
_exptl_absorpt_coefficient_mu    7.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39758
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_description       block
_exptl_crystal_F_000             261
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1053P)²+0.1693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                116
_reflns_number_total             151
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03939g2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7712206--7712207.cif.'
_cod_original_cell_volume        417.3(3)
_cod_database_code               7712206
_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   1.000
_shelx_estimated_absorpt_t_min   0.281
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
RB1 Cs 0.000000 0.000000 1.000000 0.0827(9) Uani 1 48 d S T P . .
BR1 I 0.000000 0.000000 0.500000 0.1895(16) Uani 1 16 d S T P . .
N1 N 0.500000 0.651(11) 0.500000 0.47(6) Uani 1 8 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
BR1 RB1 BR1 90.0 9_556 . ?
BR1 RB1 BR1 90.0 1_556 5_556 ?
BR1 RB1 BR1 90.0 5_456 9_546 ?
BR1 RB1 BR1 90.0 9_556 1_556 ?
BR1 RB1 BR1 90.0 . 9_546 ?
BR1 RB1 BR1 180.0 . 1_556 ?
BR1 RB1 BR1 90.0 . 5_556 ?
BR1 RB1 BR1 90.0 9_556 5_456 ?
BR1 RB1 BR1 180.0 5_456 5_556 ?
BR1 RB1 BR1 90.0 . 5_456 ?
BR1 RB1 BR1 90.0 1_556 9_546 ?
BR1 RB1 BR1 90.0 1_556 5_456 ?
BR1 RB1 BR1 90.0 5_556 9_546 ?
BR1 RB1 BR1 90.0 9_556 5_556 ?
BR1 RB1 BR1 180.0 9_556 9_546 ?
RB1 BR1 RB1 180.0 1_554 . ?
N1 N1 N1 90.000(8) 33_666 9 ?
N1 N1 N1 60.000(11) 5 9 ?
N1 N1 N1 60.000(8) 33_666 29_666 ?
N1 N1 N1 60.000(11) 29_666 9 ?
N1 N1 N1 60.000(13) 33_666 5 ?
N1 N1 N1 90.000(5) 29_666 5 ?
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
RB1 BR1 3.7364(9) 9_556 ?
RB1 BR1 3.7364(9) 9_546 ?
RB1 BR1 3.7364(9) 5_456 ?
RB1 BR1 3.7364(9) . ?
RB1 BR1 3.7364(9) 1_556 ?
RB1 BR1 3.7364(9) 5_556 ?
N1 N1 1.59(11) 33_666 ?
N1 N1 1.59(11) 5 ?
N1 N1 1.59(11) 9 ?
N1 N1 1.59(11) 29_666 ?
