#------------------------------------------------------------------------------
#$Date: 2019-11-22 22:55:42 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/32/4003297.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_4003297
loop_
_publ_author_name
'Dang, Yangyang'
'Zhong, Cheng'
'Zhang, Guodong'
'Ju, Dianxing'
'Wang, Lei'
'Xia, Shengqing'
'Xia, Haibing'
'Tao, Xutang'
_publ_section_title
;
 Crystallographic Investigations into Properties of Acentric Hybrid
 Perovskite Single Crystals NH(CH3)3SnX3 (X = Cl, Br)
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6968
_journal_paper_doi               10.1021/acs.chemmater.6b02653
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C3 H10 Br3 N Sn'
_chemical_formula_weight         418.54
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            12
_cell_length_a                   15.877(5)
_cell_length_b                   8.568(5)
_cell_length_c                   23.078(5)
_cell_measurement_reflns_used    7109
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.57
_cell_volume                     3139(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34461
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    13.826
_exptl_absorpt_correction_T_max  0.2309
_exptl_absorpt_correction_T_min  0.1686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(10)
_refine_ls_extinction_coef       0.00187(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         7190
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0242P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                4981
_reflns_number_total             7190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm6b02653_si_005.cif
_cod_data_source_block           x1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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_sg_symbol_H-M      Pna21
_cod_database_code               4003297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn1 Sn 0.98158(4) 0.46851(5) 0.35796(3) 0.04466(14) Uani 1 1 d .
Sn2 Sn 0.16718(4) 0.97132(6) 0.51734(2) 0.04810(16) Uani 1 1 d .
Sn3 Sn 0.19727(4) 0.02034(6) 0.70022(3) 0.04814(16) Uani 1 1 d .
Br7 Br 0.26888(7) 0.21241(12) 0.62385(5) 0.0776(3) Uani 1 1 d .
Br2 Br 0.91241(8) 0.24706(12) 0.29309(5) 0.0796(3) Uani 1 1 d .
Br3 Br 0.84664(7) 0.48669(11) 0.42572(5) 0.0750(3) Uani 1 1 d .
Br5 Br 0.23903(7) 0.75462(12) 0.58379(6) 0.0788(3) Uani 1 1 d .
Br1 Br 1.05067(8) 0.24948(11) 0.42382(5) 0.0765(3) Uani 1 1 d .
Br6 Br 0.03818(7) 0.99316(12) 0.59127(5) 0.0762(3) Uani 1 1 d .
Br9 Br 0.13815(7) 0.26282(12) 0.76102(5) 0.0816(3) Uani 1 1 d .
Br4 Br 0.09355(8) 0.74543(12) 0.45596(5) 0.0849(4) Uani 1 1 d .
Br8 Br 0.34033(8) 0.00753(12) 0.76164(6) 0.0896(4) Uani 1 1 d .
N1 N 0.3418(5) 0.4393(8) 0.7576(3) 0.0596(18) Uani 1 1 d U
N2 N 0.8426(4) 0.0640(8) 0.4326(3) 0.0564(18) Uani 1 1 d .
N3 N 0.0307(4) 0.5665(8) 0.5961(3) 0.0582(18) Uani 1 1 d U
C4 C 0.8374(14) 0.090(2) 0.4979(6) 0.162(8) Uani 1 1 d .
C1 C 0.3582(18) 0.429(3) 0.8145(11) 0.221(9) Uani 1 1 d U
C7 C 0.0709(13) 0.417(2) 0.5737(9) 0.184(7) Uani 1 1 d U
C8 C 0.0313(13) 0.589(3) 0.6581(9) 0.189(7) Uani 1 1 d U
C9 C -0.0595(12) 0.589(2) 0.5788(8) 0.176(6) Uani 1 1 d U
C6 C 0.7572(10) 0.080(2) 0.4106(10) 0.180(8) Uani 1 1 d .
C5 C 0.8834(10) -0.0772(15) 0.4157(8) 0.148(7) Uani 1 1 d .
C2 C 0.4316(10) 0.408(2) 0.7383(7) 0.157(6) Uani 1 1 d U
C3 C 0.3028(12) 0.575(2) 0.7348(9) 0.179(7) Uani 1 1 d U
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
Sn1 0.0481(3) 0.0404(3) 0.0455(3) 0.0005(3) 0.0064(2) -0.0070(3)
Sn2 0.0515(3) 0.0450(3) 0.0478(4) 0.0025(3) 0.0082(3) -0.0027(3)
Sn3 0.0537(3) 0.0458(3) 0.0449(3) 0.0018(3) 0.0000(3) -0.0097(2)
Br7 0.0930(8) 0.0695(6) 0.0702(7) 0.0172(5) 0.0187(6) -0.0166(5)
Br2 0.1016(9) 0.0690(7) 0.0682(7) -0.0175(5) -0.0135(6) -0.0140(6)
Br3 0.0705(6) 0.0739(6) 0.0807(7) 0.0002(5) 0.0282(5) 0.0030(5)
Br5 0.0809(7) 0.0693(6) 0.0861(8) 0.0075(5) -0.0084(7) 0.0190(5)
Br1 0.0785(7) 0.0706(6) 0.0804(7) 0.0093(5) -0.0122(6) 0.0100(5)
Br6 0.0671(6) 0.0861(7) 0.0755(8) 0.0048(6) 0.0224(6) 0.0097(5)
Br9 0.0869(8) 0.0735(7) 0.0843(8) -0.0109(6) 0.0167(6) 0.0085(5)
Br4 0.1011(9) 0.0716(7) 0.0819(8) -0.0177(6) -0.0145(7) -0.0062(6)
Br8 0.0736(7) 0.0945(8) 0.1009(10) 0.0122(7) -0.0272(6) 0.0006(6)
N1 0.059(2) 0.060(2) 0.060(2) 0.0007(10) 0.0000(10) -0.0006(10)
N2 0.053(4) 0.058(4) 0.058(5) 0.001(4) 0.000(3) -0.004(3)
N3 0.058(2) 0.0584(19) 0.058(2) 0.0000(10) 0.0001(10) 0.0004(10)
C4 0.26(2) 0.157(14) 0.064(9) -0.004(9) 0.022(10) -0.048(15)
C1 0.221(9) 0.221(9) 0.220(9) -0.0001(10) -0.0002(10) -0.0007(10)
C7 0.184(7) 0.184(7) 0.184(7) 0.0002(10) 0.0005(10) 0.0003(10)
C8 0.189(7) 0.189(7) 0.188(7) -0.0001(10) 0.0001(10) -0.0002(10)
C9 0.176(6) 0.176(6) 0.176(6) 0.0003(10) -0.0003(10) -0.0003(10)
C6 0.105(11) 0.169(13) 0.27(2) 0.061(15) -0.072(13) -0.047(11)
C5 0.155(13) 0.071(7) 0.219(18) -0.021(10) 0.062(13) 0.031(8)
C2 0.157(6) 0.157(6) 0.157(6) -0.0003(10) 0.0004(10) 0.0000(10)
C3 0.180(7) 0.179(7) 0.180(7) -0.0001(10) -0.0005(10) 0.0002(10)
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
Br2 Sn1 Br1 89.35(5)
Br2 Sn1 Br3 92.31(4)
Br1 Sn1 Br3 92.16(4)
Br4 Sn2 Br5 89.29(5)
Br4 Sn2 Br6 93.09(4)
Br5 Sn2 Br6 90.54(4)
Br7 Sn3 Br9 90.97(5)
Br7 Sn3 Br8 90.77(5)
Br9 Sn3 Br8 92.97(4)
C1 N1 C3 120.2(15)
C1 N1 C2 95.4(15)
C3 N1 C2 116.5(11)
C5 N2 C6 114.2(12)
C5 N2 C4 114.7(11)
C6 N2 C4 106.3(14)
C8 N3 C9 104.7(12)
C8 N3 C7 116.6(13)
C9 N3 C7 114.6(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sn1 Br2 2.6547(14)
Sn1 Br1 2.6524(14)
Sn1 Br3 2.6571(12)
Sn2 Br4 2.6682(15)
Sn2 Br5 2.6647(14)
Sn2 Br6 2.6724(13)
Sn3 Br7 2.6659(13)
Sn3 Br9 2.6770(15)
Sn3 Br8 2.6796(14)
N1 C1 1.34(3)
N1 C3 1.42(2)
N1 C2 1.518(17)
N2 C5 1.426(13)
N2 C6 1.455(16)
N2 C4 1.525(15)
N3 C8 1.44(2)
N3 C9 1.498(19)
N3 C7 1.52(2)
