#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:14:48 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177766 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/39/7223979.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_7223979
loop_
_publ_author_name
'Wang, S.'
'Knowles, G. P.'
'Chaffee, A. L.'
'Langford, S. J.'
_publ_section_title
;
 Selective CO2uptake and vapor adsorption study within Sn(iv) porphyrin
 crystals
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1515
_journal_paper_doi               10.1039/C5CE02170G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C60 H44 Br2 N4 O2 Sn'
_chemical_formula_sum            'C60 H44 Br2 N4 O2 Sn'
_chemical_formula_weight         1131.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-04 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   36.626(2)
_cell_length_b                   36.626(2)
_cell_length_c                   10.4295(8)
_cell_measurement_reflns_used    3759
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.34
_cell_volume                     12116.4(13)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_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      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15097
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.11
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5097
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0463
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                3814
_reflns_number_total             5097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02170g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7223978--7223980.cif.'
_cod_original_cell_volume        12116.6(13)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7223979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.5000 0.0000 0.0000 0.01367(17) Uani 1 2 d S
Br2 Br 0.59852(2) 0.12922(2) -0.09725(7) 0.0584(3) Uani 1 1 d .
O1 O 0.52759(10) 0.04017(10) -0.1521(3) 0.0193(8) Uani 1 1 d .
N2 N 0.49745(12) 0.04701(12) 0.1053(4) 0.0164(9) Uani 1 1 d .
C14 C 0.59530(14) 0.11082(15) 0.3057(5) 0.0174(11) Uani 1 1 d .
N4 N 0.56026(12) 0.01952(12) 0.0726(4) 0.0160(9) Uani 1 1 d .
C26 C 0.52867(15) 0.07560(15) 0.1859(5) 0.0170(10) Uani 1 1 d .
C23 C 0.62095(15) 0.05353(16) 0.1881(5) 0.0200(11) Uani 1 1 d .
H23 H 0.6422 0.0729 0.2443 0.024 Uiso 1 1 calc R
C22 C 0.62223(15) 0.02261(15) 0.1199(5) 0.0177(11) Uani 1 1 d .
H22 H 0.6447 0.0167 0.1197 0.021 Uiso 1 1 calc R
C7 C 0.39903(14) 0.05211(14) 0.0404(5) 0.0142(10) Uani 1 1 d .
C28 C 0.46528(14) 0.05620(14) 0.1018(5) 0.0154(10) Uani 1 1 d .
C9 C 0.37555(15) 0.09819(15) -0.0450(5) 0.0198(11) Uani 1 1 d .
H9 H 0.3762 0.1161 -0.1120 0.024 Uiso 1 1 calc R
C24 C 0.58144(14) 0.05170(14) 0.1599(5) 0.0161(10) Uani 1 1 d .
C10 C 0.35095(15) 0.09235(15) 0.0647(5) 0.0183(11) Uani 1 1 d .
C13 C 0.47691(16) 0.09169(16) 0.1828(5) 0.0203(11) Uani 1 1 d .
H13 H 0.4605 0.1047 0.1986 0.024 Uiso 1 1 calc R
C25 C 0.56706(14) 0.07763(15) 0.2114(5) 0.0167(10) Uani 1 1 d .
C30 C 0.32679(17) 0.11546(17) 0.0797(5) 0.0262(12) Uani 1 1 d .
H30A H 0.2969 0.0962 0.0612 0.039 Uiso 1 1 calc R
H30B H 0.3379 0.1393 0.0198 0.039 Uiso 1 1 calc R
H30C H 0.3298 0.1259 0.1677 0.039 Uiso 1 1 calc R
C12 C 0.37437(15) 0.04576(14) 0.1472(5) 0.0183(11) Uani 1 1 d .
H12 H 0.3735 0.0275 0.2132 0.022 Uiso 1 1 calc R
C29 C 0.42764(14) 0.03426(15) 0.0309(5) 0.0151(10) Uani 1 1 d .
C21 C 0.58398(14) 0.00052(15) 0.0485(5) 0.0162(10) Uani 1 1 d .
C8 C 0.39877(15) 0.07812(15) -0.0560(5) 0.0200(11) Uani 1 1 d .
H8 H 0.4150 0.0822 -0.1313 0.024 Uiso 1 1 calc R
C27 C 0.51513(16) 0.10359(16) 0.2332(5) 0.0227(12) Uani 1 1 d .
H27 H 0.5304 0.1265 0.2902 0.027 Uiso 1 1 calc R
C16 C 0.6485(2) 0.18219(19) 0.3536(6) 0.0415(16) Uani 1 1 d .
H16 H 0.6687 0.2094 0.3239 0.050 Uiso 1 1 calc R
C11 C 0.35094(15) 0.06568(15) 0.1597(5) 0.0194(11) Uani 1 1 d .
H11 H 0.3345 0.0610 0.2347 0.023 Uiso 1 1 calc R
C17 C 0.64363(17) 0.17429(18) 0.4834(6) 0.0309(14) Uani 1 1 d .
C5 C 0.47463(16) 0.0822(2) -0.3280(5) 0.0309(14) Uani 1 1 d DU
H5 H 0.4491 0.0722 -0.3747 0.037 Uiso 1 1 calc R
C6 C 0.48264(17) 0.05761(19) -0.2785(5) 0.0408(17) Uani 1 1 d DU
H6 H 0.4633 0.0285 -0.2913 0.049 Uiso 1 1 calc R
C15 C 0.62408(18) 0.15083(18) 0.2651(6) 0.0339(14) Uani 1 1 d .
H15 H 0.6274 0.1571 0.1761 0.041 Uiso 1 1 calc R
C19 C 0.59005(18) 0.10287(17) 0.4352(5) 0.0301(13) Uani 1 1 d .
H19 H 0.5692 0.0758 0.4649 0.036 Uiso 1 1 calc R
C1 C 0.51972(17) 0.06862(17) -0.2000(4) 0.0281(13) Uani 1 1 d D
C2 C 0.54747(18) 0.11173(18) -0.1872(5) 0.0379(15) Uani 1 1 d D
C3 C 0.5405(2) 0.14229(19) -0.2442(5) 0.0468(18) Uani 1 1 d D
H3 H 0.5599 0.1715 -0.2336 0.056 Uiso 1 1 calc R
C18 C 0.61504(18) 0.13422(19) 0.5238(6) 0.0343(14) Uani 1 1 d .
H18 H 0.6122 0.1278 0.6127 0.041 Uiso 1 1 calc R
C4 C 0.5038(2) 0.1280(2) -0.3176(6) 0.061(2) Uani 1 1 d DU
H4 H 0.4979 0.1474 -0.3598 0.073 Uiso 1 1 calc R
C20 C 0.6705(2) 0.2087(2) 0.5788(7) 0.0519(19) Uani 1 1 d .
H20A H 0.6525 0.2161 0.6289 0.078 Uiso 1 1 calc R
H20B H 0.6916 0.2337 0.5325 0.078 Uiso 1 1 calc R
H20C H 0.6847 0.1986 0.6364 0.078 Uiso 1 1 calc R
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Sn1 O1 180.0(3) 10_655 .
O1 Sn1 N2 91.40(14) 10_655 10_655
O1 Sn1 N2 88.60(14) . 10_655
O1 Sn1 N2 88.60(14) 10_655 .
O1 Sn1 N2 91.40(14) . .
N2 Sn1 N2 180.00(18) 10_655 .
O1 Sn1 N4 88.72(14) 10_655 10_655
O1 Sn1 N4 91.28(14) . 10_655
N2 Sn1 N4 90.14(15) 10_655 10_655
N2 Sn1 N4 89.86(15) . 10_655
O1 Sn1 N4 91.28(14) 10_655 .
O1 Sn1 N4 88.72(14) . .
N2 Sn1 N4 89.86(15) 10_655 .
N2 Sn1 N4 90.14(15) . .
N4 Sn1 N4 180.0(3) 10_655 .
C1 O1 Sn1 129.7(3) . .
C28 N2 C26 108.4(4) . .
C28 N2 Sn1 125.8(3) . .
C26 N2 Sn1 125.7(3) . .
C19 C14 C15 118.6(5) . .
C19 C14 C25 120.3(5) . .
C15 C14 C25 120.8(5) . .
C24 N4 C21 108.9(4) . .
C24 N4 Sn1 125.2(3) . .
C21 N4 Sn1 125.7(3) . .
N2 C26 C25 125.9(4) . .
N2 C26 C27 107.5(4) . .
C25 C26 C27 126.6(4) . .
C22 C23 C24 107.8(4) . .
C22 C23 H23 126.1 . .
C24 C23 H23 126.1 . .
C23 C22 C21 108.2(4) . .
C23 C22 H22 125.9 . .
C21 C22 H22 125.9 . .
C12 C7 C8 118.2(4) . .
C12 C7 C29 121.7(4) . .
C8 C7 C29 120.0(4) . .
N2 C28 C29 125.9(4) . .
N2 C28 C13 107.7(4) . .
C29 C28 C13 126.3(4) . .
C8 C9 C10 120.4(5) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
N4 C24 C25 126.2(4) . .
N4 C24 C23 107.2(4) . .
C25 C24 C23 126.6(4) . .
C11 C10 C9 117.5(4) . .
C11 C10 C30 121.8(5) . .
C9 C10 C30 120.7(5) . .
C27 C13 C28 108.4(4) . .
C27 C13 H13 125.8 . .
C28 C13 H13 125.8 . .
C26 C25 C24 126.8(4) . .
C26 C25 C14 115.9(4) . .
C24 C25 C14 117.3(4) . .
C10 C30 H30A 109.5 . .
C10 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C10 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C7 C12 C11 120.9(4) . .
C7 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C21 C29 C28 126.6(4) 10_655 .
C21 C29 C7 118.7(4) 10_655 .
C28 C29 C7 114.6(4) . .
N4 C21 C29 125.9(4) . 10_655
N4 C21 C22 107.8(4) . .
C29 C21 C22 126.3(4) 10_655 .
C9 C8 C7 121.6(5) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C13 C27 C26 108.0(4) . .
C13 C27 H27 126.0 . .
C26 C27 H27 126.0 . .
C17 C16 C15 121.0(6) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C12 C11 C10 121.4(5) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C18 C17 C16 118.3(5) . .
C18 C17 C20 121.2(6) . .
C16 C17 C20 120.5(6) . .
C6 C5 C4 120.9(5) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C1 125.4(6) . .
C5 C6 H6 117.3 . .
C1 C6 H6 117.3 . .
C14 C15 C16 120.6(6) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C14 C19 C18 120.6(5) . .
C14 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
O1 C1 C2 122.6(5) . .
O1 C1 C6 122.6(5) . .
C2 C1 C6 114.7(5) . .
C1 C2 C3 123.0(6) . .
C1 C2 Br2 117.9(4) . .
C3 C2 Br2 119.0(5) . .
C2 C3 C4 117.3(6) . .
C2 C3 H3 121.4 . .
C4 C3 H3 121.4 . .
C17 C18 C19 120.7(5) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C3 C4 C5 118.7(5) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O1 2.053(3) 10_655
Sn1 O1 2.053(3) .
Sn1 N2 2.083(4) 10_655
Sn1 N2 2.083(4) .
Sn1 N4 2.092(4) 10_655
Sn1 N4 2.092(4) .
Br2 C2 1.894(6) .
O1 C1 1.311(6) .
N2 C28 1.378(6) .
N2 C26 1.383(6) .
C14 C19 1.375(7) .
C14 C15 1.376(8) .
C14 C25 1.502(7) .
N4 C24 1.380(6) .
N4 C21 1.381(6) .
C26 C25 1.396(7) .
C26 C27 1.432(7) .
C23 C22 1.358(7) .
C23 C24 1.445(6) .
C23 H23 0.9500 .
C22 C21 1.428(7) .
C22 H22 0.9500 .
C7 C12 1.379(7) .
C7 C8 1.389(7) .
C7 C29 1.490(6) .
C28 C29 1.409(6) .
C28 C13 1.425(7) .
C9 C8 1.379(7) .
C9 C10 1.405(7) .
C9 H9 0.9500 .
C24 C25 1.403(6) .
C10 C11 1.391(7) .
C10 C30 1.507(7) .
C13 C27 1.347(7) .
C13 H13 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C12 C11 1.383(6) .
C12 H12 0.9500 .
C29 C21 1.396(7) 10_655
C21 C29 1.396(7) 10_655
C8 H8 0.9500 .
C27 H27 0.9500 .
C16 C17 1.377(8) .
C16 C15 1.393(8) .
C16 H16 0.9500 .
C11 H11 0.9500 .
C17 C18 1.375(8) .
C17 C20 1.519(8) .
C5 C6 1.196(8) .
C5 C4 1.474(9) .
C5 H5 0.9500 .
C6 C1 1.459(8) .
C6 H6 0.9500 .
C15 H15 0.9500 .
C19 C18 1.399(8) .
C19 H19 0.9500 .
C1 C2 1.393(7) .
C2 C3 1.399(8) .
C3 C4 1.401(9) .
C3 H3 0.9500 .
C18 H18 0.9500 .
C4 H4 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.008 571 233 ' '
2 0.333 0.667 0.446 572 233 ' '
3 0.667 0.333 0.113 572 233 ' '
