#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:30:31 +0100 (Sun 24 de Nov de 2019) $
#$Revision: 237641 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/73/7237396.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_7237396
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 N O12 Re3'
_chemical_formula_weight         848.71
_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
;
2018-04-08 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                   7.699(4)
_cell_length_b                   7.699(4)
_cell_length_c                   7.699(4)
_cell_measurement_reflns_used    1677
_cell_measurement_temperature    403(2)
_cell_measurement_theta_max      27.341
_cell_measurement_theta_min      3.743
_cell_volume                     456.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      403(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1677
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.341
_diffrn_reflns_theta_min         3.743
_exptl_absorpt_coefficient_mu    19.893
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.088
_exptl_crystal_description       block
_exptl_crystal_F_000             370.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.041(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         139
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.342
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0512
_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)+(0.0645P)²+1.0323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                137
_reflns_number_total             139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc02587h2.cif
_cod_data_source_block           HT
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        456.4(7)
_cod_database_code               7237396
_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.
;
_shelx_res_file
;

    shelxl.res created by SHELXL-2014/7

TITL shelxl in Pm-3m
CELL 0.71073   7.6985   7.6985   7.6985  90.000  90.000  90.000
ZERR    1.00   0.0035   0.0035   0.0035   0.000   0.000   0.000
LATT 1
SYMM -X, -Y, Z
SYMM -X, Y, -Z
SYMM X, -Y, -Z
SYMM Z, X, Y
SYMM Z, -X, -Y
SYMM -Z, -X, Y
SYMM -Z, X, -Y
SYMM Y, Z, X
SYMM -Y, Z, -X
SYMM Y, -Z, -X
SYMM -Y, -Z, X
SYMM Y, X, -Z
SYMM -Y, -X, -Z
SYMM Y, -X, Z
SYMM -Y, X, Z
SYMM X, Z, -Y
SYMM -X, Z, Y
SYMM -X, -Z, -Y
SYMM X, -Z, Y
SYMM Z, Y, -X
SYMM Z, -Y, X
SYMM -Z, Y, X
SYMM -Z, -Y, -X
SFAC C  H  N  O  Re
UNIT 7 19 3 12 3
L.S. 20
ACTA
BOND
FMAP 2
PLAN 1
DFIX 0.908 0.001 C1 C2
DFIX 1.815 0.001 C1 C1_$21
EQIV $21 -X, -Y, -Z
TEMP 130
WGHT    0.064500    1.032300
EXTI    0.040978
FVAR       6.29681   2.75204
RE1   5    0.500000    0.500000    0.000000    10.06250    0.09897    0.09897 =
         0.07161    0.00000    0.00000    0.00000
N1    3    0.500000    0.500000    0.500000    10.02083    0.08798    0.08798 =
         0.08798    0.00000    0.00000    0.00000
O1    4    0.322249    0.500000    0.131944    10.25000    0.14452    0.11015 =
         0.11028    0.00000    0.00904    0.00000
C1    1    0.000000    0.117893    0.000000    10.12500    0.88871    0.26598 =
         0.88871    0.00000    0.00000    0.00000
C2    1    0.000000    0.000000    0.000000    10.02083    0.20064    0.20064 =
         0.20064    0.00000    0.00000    0.00000
HKLF 4

REM  shelxl in Pm-3m
REM R1 =  0.0512 for     137 Fo > 4sig(Fo)  and  0.0531 for all     139 data
REM     16 parameters refined using      2 restraints

END

WGHT      0.0645      1.0323

REM Highest difference peak  0.987,  deepest hole -0.800,  1-sigma level  0.166
Q1    1   0.0000  0.2302  0.0000  10.12500  0.05    0.99
;
_shelx_res_checksum              26792
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
Re1 Re 0.5000 0.5000 0.0000 0.0898(15) Uani 1 16 d S T P
N1 N 0.5000 0.5000 0.5000 0.088(15) Uani 1 48 d S T P
O1 O 0.322(4) 0.5000 0.132(4) 0.122(8) Uani 0.5 2 d S T P
C1 C 0.0000 0.11789(6) 0.0000 0.68(18) Uani 1 8 d DS T P
C2 C 0.0000 0.0000 0.0000 0.20(11) Uani 1 48 d DS T P
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1 0.0990(16) 0.0990(16) 0.0716(16) 0.000 0.000 0.000
N1 0.088(15) 0.088(15) 0.088(15) 0.000 0.000 0.000
O1 0.14(2) 0.110(18) 0.110(17) 0.000 0.009(17) 0.000
C1 0.9(3) 0.3(2) 0.9(3) 0.000 0.000 0.000
C2 0.20(11) 0.20(11) 0.20(11) 0.000 0.000 0.000
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
O1 Re1 O1 180(2) 37_665 13
O1 Re1 O1 110.8(10) 37_665 26
O1 Re1 O1 69.2(10) 13 26
O1 Re1 O1 69.2(10) 37_665 2_665
O1 Re1 O1 110.8(10) 13 2_665
O1 Re1 O1 180.0 26 2_665
O1 Re1 O1 106.8(19) 37_665 38
O1 Re1 O1 73.2(19) 13 38
O1 Re1 O1 110.8(10) 26 38
O1 Re1 O1 69.2(10) 2_665 38
O1 Re1 O1 110.8(10) 37_665 25_665
O1 Re1 O1 69.2(10) 13 25_665
O1 Re1 O1 106.8(19) 26 25_665
O1 Re1 O1 73.2(19) 2_665 25_665
O1 Re1 O1 110.8(10) 38 25_665
O1 Re1 O1 73.2(19) 37_665 14_665
O1 Re1 O1 106.8(19) 13 14_665
O1 Re1 O1 69.2(10) 26 14_665
O1 Re1 O1 110.8(10) 2_665 14_665
O1 Re1 O1 180(2) 38 14_665
O1 Re1 O1 69.2(10) 25_665 14_665
O1 Re1 O1 69.2(10) 37_665 .
O1 Re1 O1 110.8(10) 13 .
O1 Re1 O1 73.2(19) 26 .
O1 Re1 O1 106.8(19) 2_665 .
O1 Re1 O1 69.2(10) 38 .
O1 Re1 O1 180.0 25_665 .
O1 Re1 O1 110.8(10) 14_665 .
C2 C1 C1 45.0 . 33
C2 C1 C1 45.0 . 29
C1 C1 C1 60.0 33 29
C2 C1 C1 45.0 . 9
C1 C1 C1 90.0 33 9
C1 C1 C1 60.0 29 9
C2 C1 C1 45.0 . 5
C1 C1 C1 60.0 33 5
C1 C1 C1 90.0 29 5
C1 C1 C1 60.0 9 5
C2 C1 C1 0.0 . 25
C1 C1 C1 45.0 33 25
C1 C1 C1 45.0 29 25
C1 C1 C1 45.0 9 25
C1 C1 C1 45.0 5 25
C1 C2 C1 180.0 33 9
C1 C2 C1 90.0 33 29
C1 C2 C1 90.0 9 29
C1 C2 C1 90.0 33 5
C1 C2 C1 90.0 9 5
C1 C2 C1 180.0 29 5
C1 C2 C1 90.0 33 .
C1 C2 C1 90.0 9 .
C1 C2 C1 90.0 29 .
C1 C2 C1 90.0 5 .
C1 C2 C1 90.0 33 25
C1 C2 C1 90.0 9 25
C1 C2 C1 90.0 29 25
C1 C2 C1 90.0 5 25
C1 C2 C1 180.0 . 25
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 O1 1.70(3) 37_665
Re1 O1 1.70(3) 13
Re1 O1 1.70(3) 26
Re1 O1 1.70(3) 2_665
Re1 O1 1.70(3) 38
Re1 O1 1.70(3) 25_665
Re1 O1 1.70(3) 14_665
Re1 O1 1.70(3) .
C1 C2 0.9076(6) .
C1 C1 1.2835(9) 33
C1 C1 1.2835(9) 29
C1 C1 1.2835(9) 9
C1 C1 1.2835(9) 5
C1 C1 1.8152(13) 25
C2 C1 0.9076(6) 33
C2 C1 0.9076(6) 9
C2 C1 0.9076(6) 29
C2 C1 0.9076(6) 5
C2 C1 0.9076(6) 25
