#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:30:31 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/73/7237395.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_7237395
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 H16 N3 O12 Re3'
_chemical_formula_weight         892.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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                 90.205(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3825(8)
_cell_length_b                   11.2230(5)
_cell_length_c                   15.1415(9)
_cell_measurement_reflns_used    12840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.474
_cell_measurement_theta_min      2.989
_cell_volume                     1764.32(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12840
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         2.989
_exptl_absorpt_coefficient_mu    20.595
_exptl_crystal_colour            coroless
_exptl_crystal_density_diffrn    3.361
_exptl_crystal_description       block
_exptl_crystal_F_000             1600.0
_refine_diff_density_max         2.003
_refine_diff_density_min         -2.617
_refine_diff_density_rms         0.334
_refine_ls_extinction_coef       0.00239(12)
_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   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0506
_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)+(0.0445P)²+1.5465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3576
_reflns_number_total             4043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc02587h2.cif
_cod_data_source_block           LT
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237395
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Re1 Re 0.75845(4) 0.26285(4) 0.48275(3) 0.02804(16) Uani 1 1 d . .
Re2 Re 0.99856(4) 0.52635(4) 0.25267(3) 0.02635(16) Uani 1 1 d . .
Re3 Re 0.48859(4) 0.03291(4) 0.24323(3) 0.03179(17) Uani 1 1 d . .
O2 O 0.6719(8) 0.3549(8) 0.5509(5) 0.038(2) Uani 1 1 d . .
O3 O 1.0699(8) 0.5625(8) 0.3509(6) 0.042(2) Uani 1 1 d . .
O4 O 0.8646(8) 0.3446(7) 0.4216(6) 0.043(2) Uani 1 1 d . .
O5 O 1.0685(8) 0.6109(7) 0.1712(6) 0.043(2) Uani 1 1 d . .
O6 O 0.8372(8) 0.5583(8) 0.2562(6) 0.045(2) Uani 1 1 d . .
O7 O 0.6535(8) 0.1907(8) 0.4128(6) 0.045(2) Uani 1 1 d . .
O9 O 0.4048(8) -0.0333(8) 0.1591(6) 0.046(2) Uani 1 1 d . .
O10 O 0.4370(9) -0.0266(9) 0.3398(6) 0.055(3) Uani 1 1 d . .
O11 O 0.8397(9) 0.1620(8) 0.5472(6) 0.050(2) Uani 1 1 d . .
O12 O 0.4623(9) 0.1840(8) 0.2407(6) 0.053(3) Uani 1 1 d . .
O13 O 0.6499(8) 0.0044(9) 0.2289(6) 0.045(2) Uani 1 1 d . .
O14 O 1.0202(8) 0.3767(8) 0.2318(6) 0.044(2) Uani 1 1 d . .
N1 N 0.7498(8) 0.2747(9) 0.2313(6) 0.035(2) Uani 1 1 d . .
N2 N 0.2528(9) 0.1233(9) 0.9366(6) 0.035(2) Uani 1 1 d . .
H2C H 0.2519 0.0491 0.9023 0.042 Uiso 1 1 calc R U
N3 N 0.2536(8) 0.3115(8) 1.0222(5) 0.0226(18) Uani 1 1 d . .
C7 C 0.2571(14) 0.4238(10) 1.0741(9) 0.048(3) Uani 1 1 d . .
H7A H 0.3132 0.4799 1.0458 0.072 Uiso 1 1 calc R U
H7B H 0.2884 0.4074 1.1326 0.072 Uiso 1 1 calc R U
H7C H 0.1719 0.4566 1.0775 0.072 Uiso 1 1 calc R U
C4 C 0.2139(17) 0.2235(13) 0.8773(10) 0.063(5) Uani 1 1 d . .
H4A H 0.1299 0.2082 0.8515 0.076 Uiso 1 1 calc R U
H4B H 0.2759 0.2334 0.8301 0.076 Uiso 1 1 calc R U
C3 C 0.1699(17) 0.2234(13) 1.0627(12) 0.071(5) Uani 1 1 d . .
H3A H 0.0845 0.2571 1.0697 0.085 Uiso 1 1 calc R U
H3B H 0.2027 0.2041 1.1211 0.085 Uiso 1 1 calc R U
C6 C 0.1604(14) 0.1121(12) 1.0095(10) 0.055(4) Uani 1 1 d . .
H6A H 0.1812 0.0434 1.0457 0.065 Uiso 1 1 calc R U
H6B H 0.0737 0.1025 0.9866 0.065 Uiso 1 1 calc R U
C5 C 0.3835(12) 0.1425(14) 0.9712(11) 0.065(5) Uani 1 1 d . .
H5A H 0.4454 0.1442 0.9234 0.078 Uiso 1 1 calc R U
H5B H 0.4072 0.0793 1.0118 0.078 Uiso 1 1 calc R U
C2 C 0.3806(16) 0.2617(14) 1.0186(12) 0.070(5) Uani 1 1 d . .
H2A H 0.4130 0.2513 1.0783 0.084 Uiso 1 1 calc R U
H2B H 0.4373 0.3169 0.9885 0.084 Uiso 1 1 calc R U
C1 C 0.2099(17) 0.3347(12) 0.9354(9) 0.061(4) Uani 1 1 d . .
H1A H 0.2632 0.3962 0.9093 0.073 Uiso 1 1 calc R U
H1B H 0.1222 0.3644 0.9377 0.073 Uiso 1 1 calc R U
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
O4 Re1 O11 110.2(4)
O4 Re1 O2 110.0(4)
O11 Re1 O2 108.2(4)
O4 Re1 O7 109.1(4)
O11 Re1 O7 110.5(4)
O2 Re1 O7 108.7(4)
O3 Re2 O6 110.1(4)
O3 Re2 O5 108.1(4)
O6 Re2 O5 108.8(4)
O3 Re2 O14 109.6(4)
O6 Re2 O14 109.7(4)
O5 Re2 O14 110.5(4)
O10 Re3 O9 108.0(5)
O10 Re3 O12 110.9(5)
O9 Re3 O12 109.4(4)
O10 Re3 O13 110.3(4)
O9 Re3 O13 108.6(4)
O12 Re3 O13 109.6(5)
C6 N2 C5 110.4(11)
C6 N2 C4 109.8(11)
C5 N2 C4 110.5(12)
C1 N3 C2 109.2(12)
C1 N3 C3 109.1(12)
C2 N3 C3 107.6(12)
C1 N3 C7 110.1(10)
C2 N3 C7 109.3(9)
C3 N3 C7 111.5(10)
N2 C4 C1 106.1(12)
N3 C3 C6 112.4(12)
N2 C6 C3 107.0(11)
N2 C5 C2 106.2(11)
N3 C2 C5 112.4(12)
N3 C1 C4 112.1(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Re1 O4 1.709(8)
Re1 O11 1.715(8)
Re1 O2 1.717(8)
Re1 O7 1.719(8)
Re2 O3 1.708(8)
Re2 O6 1.715(8)
Re2 O5 1.720(8)
Re2 O14 1.724(9)
Re3 O10 1.696(9)
Re3 O9 1.710(8)
Re3 O12 1.718(9)
Re3 O13 1.719(8)
N2 C6 1.471(15)
N2 C5 1.469(14)
N2 C4 1.493(16)
N3 C1 1.413(15)
N3 C2 1.434(17)
N3 C3 1.454(17)
N3 C7 1.485(13)
C4 C1 1.528(19)
C3 C6 1.489(18)
C5 C2 1.518(18)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1B O5 0.97 2.59 3.361(17) 136.9 3_666
C1 H1A O10 0.97 2.55 3.51(2) 168.9 4_566
C2 H2B O7 0.97 2.53 3.30(2) 137.2 4_566
C2 H2A O12 0.97 2.62 3.57(2) 167.0 1_556
C5 H5B O9 0.97 2.56 3.47(2) 155.3 1_556
C5 H5A O9 0.97 2.35 3.203(17) 145.7 3_656
C6 H6B O4 0.97 2.45 3.378(17) 159.3 4_466
C6 H6A O4 0.97 2.33 3.189(15) 146.5 2_646
C3 H3B O6 0.97 2.51 3.31(2) 139.6 2_646
C4 H4B O12 0.97 2.54 3.47(2) 160.6 4_566
C4 H4A O14 0.97 2.34 3.184(17) 145.0 4_466
C7 H7C O5 0.96 2.48 3.229(15) 134.3 1_456
C7 H7B O13 0.96 2.45 3.260(15) 142.4 2_656
C7 H7A O7 0.96 2.47 3.143(14) 126.8 2_656
