#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:52:30 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253997 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240349.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_7240349
loop_
_publ_author_name
'Rani, Jyoti'
'Grover, Vratta'
'Dhamija, Swati'
'Titi, Hatem M.'
'Patra, Ranjan'
_publ_section_title
;
 Computational insight into the halogen bonded self-assembly of
 hexa-coordinated metalloporphyrins.
;
_journal_issue                   20
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11558
_journal_page_last               11566
_journal_paper_doi               10.1039/d0cp00351d
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C58 H32 Cl2 I4 N4 O4 Sn'
_chemical_formula_weight         1546.06
_chemical_name_common            4-Chlorobenzoate-tin-tetraiodoporphrin
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc24cj46
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                99.5620(10)
_cell_angle_beta                 103.457(2)
_cell_angle_gamma                93.415(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7530(2)
_cell_length_b                   10.7232(2)
_cell_length_c                   15.0866(3)
_cell_measurement_reflns_used    14236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3080
_cell_measurement_theta_min      3.4820
_cell_volume                     1505.21(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19042
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.359
_diffrn_reflns_theta_min         3.496
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       Block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.832
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0551P)²+1.7770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5294
_reflns_number_total             6425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp00351d2.cif
_cod_data_source_block           s2_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7240348--7240349.cif.'
_cod_database_code               7240349
_shelx_shelxl_version_number     2017/1
_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, -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_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
Sn1 Sn 0.000000 0.500000 0.500000 0.03621(11) Uani 1 2 d S . P . .
I1 I -0.76098(4) 1.01453(4) 0.61848(3) 0.07025(14) Uani 1 1 d . . . . .
I2 I 0.60545(5) 0.81428(5) 1.12501(3) 0.1038(2) Uani 1 1 d . . . . .
Cl1 Cl -0.1017(3) 0.0410(2) 0.90431(13) 0.1234(8) Uani 1 1 d . . . . .
O1 O -0.0714(3) 0.3654(3) 0.5694(2) 0.0507(7) Uani 1 1 d . . . . .
N1 N 0.2009(3) 0.4675(3) 0.5712(2) 0.0393(7) Uani 1 1 d . . . . .
N2 N -0.0070(3) 0.6472(3) 0.6093(2) 0.0400(7) Uani 1 1 d . . . . .
O2 O -0.2502(4) 0.4507(4) 0.6159(3) 0.0731(10) Uani 1 1 d . . . . .
C11 C -0.3642(4) 0.7798(4) 0.5699(3) 0.0421(9) Uani 1 1 d . . . . .
C10 C -0.2488(4) 0.7036(4) 0.5476(3) 0.0401(8) Uani 1 1 d . . . . .
C9 C -0.1215(4) 0.7131(4) 0.6158(3) 0.0427(9) Uani 1 1 d . . . . .
C4 C 0.2673(4) 0.5234(4) 0.6606(3) 0.0430(9) Uani 1 1 d . . . . .
C14 C -0.5872(5) 0.9150(4) 0.6014(3) 0.0455(9) Uani 1 1 d . . . . .
C1 C 0.2820(4) 0.3767(4) 0.5401(3) 0.0417(9) Uani 1 1 d . . . . .
C12 C -0.3457(4) 0.9111(4) 0.5952(3) 0.0451(9) Uani 1 1 d . . . . .
H12 H -0.257531 0.954361 0.601301 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2190(4) 0.6198(4) 0.7166(3) 0.0433(9) Uani 1 1 d . . . . .
C17 C 0.3098(4) 0.6657(4) 0.8118(3) 0.0480(10) Uani 1 1 d . . . . .
C13 C -0.4566(5) 0.9789(4) 0.6115(3) 0.0497(10) Uani 1 1 d . . . . .
H13 H -0.442842 1.066981 0.629120 0.060 Uiso 1 1 calc R U . . .
C6 C 0.0918(4) 0.6755(4) 0.6925(3) 0.0435(9) Uani 1 1 d . . . . .
C8 C -0.0915(5) 0.7878(4) 0.7069(3) 0.0535(11) Uani 1 1 d . . . . .
H8 H -0.151275 0.841504 0.730369 0.064 Uiso 1 1 calc R U . . .
C16 C -0.4975(5) 0.7176(4) 0.5628(3) 0.0521(11) Uani 1 1 d . . . . .
H16 H -0.511570 0.629381 0.547230 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3963(5) 0.4654(4) 0.6858(3) 0.0538(11) Uani 1 1 d . . . . .
H3 H 0.462714 0.485484 0.742611 0.065 Uiso 1 1 calc R U . . .
C2 C 0.4047(5) 0.3782(4) 0.6140(3) 0.0505(10) Uani 1 1 d . . . . .
H2 H 0.477982 0.326907 0.612142 0.061 Uiso 1 1 calc R U . . .
C24 C -0.1436(5) 0.2918(4) 0.6908(3) 0.0539(11) Uani 1 1 d . . . . .
C15 C -0.6075(5) 0.7844(4) 0.5784(3) 0.0538(11) Uani 1 1 d . . . . .
H15 H -0.695598 0.741693 0.573536 0.065 Uiso 1 1 calc R U . . .
C7 C 0.0381(5) 0.7671(4) 0.7528(3) 0.0552(11) Uani 1 1 d . . . . .
H7 H 0.084802 0.805425 0.813130 0.066 Uiso 1 1 calc R U . . .
C23 C -0.1589(5) 0.3775(4) 0.6207(3) 0.0526(11) Uani 1 1 d . . . . .
C18 C 0.3904(6) 0.7812(5) 0.8351(4) 0.0727(15) Uani 1 1 d . . . . .
H18 H 0.388702 0.831884 0.790529 0.087 Uiso 1 1 calc R U . . .
C20 C 0.4785(6) 0.7516(6) 0.9895(3) 0.0658(14) Uani 1 1 d . . . . .
C25 C -0.0402(6) 0.2120(5) 0.7012(4) 0.0702(14) Uani 1 1 d . . . . .
H25 H 0.022907 0.209486 0.663446 0.084 Uiso 1 1 calc R U . . .
C22 C 0.3159(6) 0.5936(5) 0.8798(3) 0.0643(13) Uani 1 1 d . . . . .
H22 H 0.263332 0.514518 0.865891 0.077 Uiso 1 1 calc R U . . .
C21 C 0.4000(6) 0.6374(6) 0.9694(4) 0.0744(15) Uani 1 1 d . . . . .
H21 H 0.402018 0.588529 1.015103 0.089 Uiso 1 1 calc R U . . .
C27 C -0.1180(7) 0.1375(5) 0.8209(4) 0.0738(16) Uani 1 1 d . . . . .
C29 C -0.2379(6) 0.2923(6) 0.7458(4) 0.0713(14) Uani 1 1 d . . . . .
H29 H -0.310901 0.344615 0.738755 0.086 Uiso 1 1 calc R U . . .
C28 C -0.2245(7) 0.2151(6) 0.8118(4) 0.0828(17) Uani 1 1 d . . . . .
H28 H -0.287498 0.216127 0.849557 0.099 Uiso 1 1 calc R U . . .
C26 C -0.0268(7) 0.1350(6) 0.7662(4) 0.0802(17) Uani 1 1 d . . . . .
H26 H 0.044977 0.081336 0.772363 0.096 Uiso 1 1 calc R U . . .
C19 C 0.4742(7) 0.8234(6) 0.9242(4) 0.0834(18) Uani 1 1 d . . . . .
H19 H 0.527889 0.901976 0.938778 0.100 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'
Cl Cl 0.1484 0.1585 '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'
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'
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
_geom_angle_publ_flag
N1 Sn1 N1 180.0 2_566 . ?
N1 Sn1 O1 84.31(13) 2_566 2_566 ?
N1 Sn1 O1 95.69(13) . 2_566 ?
N1 Sn1 O1 95.69(13) 2_566 . ?
N1 Sn1 O1 84.31(13) . . ?
O1 Sn1 O1 180.00(10) 2_566 . ?
N1 Sn1 N2 89.74(12) 2_566 . ?
N1 Sn1 N2 90.26(12) . . ?
O1 Sn1 N2 89.50(12) 2_566 . ?
O1 Sn1 N2 90.50(12) . . ?
N1 Sn1 N2 90.26(12) 2_566 2_566 ?
N1 Sn1 N2 89.74(12) . 2_566 ?
O1 Sn1 N2 90.50(12) 2_566 2_566 ?
O1 Sn1 N2 89.50(12) . 2_566 ?
N2 Sn1 N2 180.00(13) . 2_566 ?
C23 O1 Sn1 128.0(3) . . ?
C4 N1 C1 108.8(3) . . ?
C4 N1 Sn1 125.2(3) . . ?
C1 N1 Sn1 125.7(3) . . ?
C6 N2 C9 108.8(3) . . ?
C6 N2 Sn1 124.6(3) . . ?
C9 N2 Sn1 125.5(3) . . ?
C12 C11 C16 118.1(4) . . ?
C12 C11 C10 122.6(4) . . ?
C16 C11 C10 119.3(4) . . ?
C9 C10 C1 125.8(4) . 2_566 ?
C9 C10 C11 118.3(3) . . ?
C1 C10 C11 115.8(4) 2_566 . ?
N2 C9 C10 126.5(4) . . ?
N2 C9 C8 107.7(4) . . ?
C10 C9 C8 125.8(4) . . ?
N1 C4 C5 126.4(4) . . ?
N1 C4 C3 107.2(4) . . ?
C5 C4 C3 126.4(4) . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 I1 120.7(3) . . ?
C15 C14 I1 118.5(3) . . ?
N1 C1 C10 126.3(4) . 2_566 ?
N1 C1 C2 107.2(3) . . ?
C10 C1 C2 126.5(4) 2_566 . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C4 C5 C6 126.5(4) . . ?
C4 C5 C17 116.6(4) . . ?
C6 C5 C17 116.9(3) . . ?
C18 C17 C22 117.6(4) . . ?
C18 C17 C5 121.4(4) . . ?
C22 C17 C5 121.0(4) . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
N2 C6 C5 126.5(4) . . ?
N2 C6 C7 107.5(3) . . ?
C5 C6 C7 126.0(4) . . ?
C7 C8 C9 108.0(4) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C2 C3 C4 108.4(4) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
C3 C2 C1 108.4(4) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
C25 C24 C29 118.5(5) . . ?
C25 C24 C23 122.2(5) . . ?
C29 C24 C23 119.3(5) . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C8 C7 C6 108.0(4) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
O2 C23 O1 125.2(4) . . ?
O2 C23 C24 120.0(5) . . ?
O1 C23 C24 114.8(4) . . ?
C17 C18 C19 120.9(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 I2 120.9(4) . . ?
C21 C20 I2 118.7(4) . . ?
C24 C25 C26 121.5(5) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C17 C22 C21 120.9(5) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C20 C21 C22 119.6(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C26 C27 C28 120.6(5) . . ?
C26 C27 Cl1 120.2(5) . . ?
C28 C27 Cl1 119.2(5) . . ?
C24 C29 C28 120.2(5) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C27 C28 C29 119.5(5) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
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
Sn1 N1 2.084(3) 2_566 ?
Sn1 N1 2.084(3) . ?
Sn1 O1 2.094(3) 2_566 ?
Sn1 O1 2.094(3) . ?
Sn1 N2 2.101(3) . ?
Sn1 N2 2.101(3) 2_566 ?
I1 C14 2.099(4) . ?
I2 C20 2.105(5) . ?
Cl1 C27 1.743(5) . ?
O1 C23 1.277(5) . ?
N1 C4 1.369(5) . ?
N1 C1 1.380(5) . ?
N2 C6 1.368(5) . ?
N2 C9 1.370(5) . ?
O2 C23 1.219(5) . ?
C11 C12 1.385(6) . ?
C11 C16 1.398(6) . ?
C11 C10 1.498(5) . ?
C10 C9 1.403(6) . ?
C10 C1 1.409(6) 2_566 ?
C9 C8 1.426(6) . ?
C4 C5 1.400(6) . ?
C4 C3 1.437(6) . ?
C14 C13 1.373(6) . ?
C14 C15 1.376(6) . ?
C1 C2 1.431(6) . ?
C12 C13 1.385(6) . ?
C12 H12 0.9300 . ?
C5 C6 1.407(6) . ?
C5 C17 1.486(6) . ?
C17 C18 1.374(7) . ?
C17 C22 1.377(7) . ?
C13 H13 0.9300 . ?
C6 C7 1.432(6) . ?
C8 C7 1.344(6) . ?
C8 H8 0.9300 . ?
C16 C15 1.369(6) . ?
C16 H16 0.9300 . ?
C3 C2 1.329(6) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C24 C25 1.360(7) . ?
C24 C29 1.374(7) . ?
C24 C23 1.500(6) . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
C18 C19 1.386(7) . ?
C18 H18 0.9300 . ?
C20 C19 1.343(8) . ?
C20 C21 1.354(8) . ?
C25 C26 1.371(8) . ?
C25 H25 0.9300 . ?
C22 C21 1.395(7) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C27 C26 1.346(8) . ?
C27 C28 1.365(9) . ?
C29 C28 1.385(8) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C26 H26 0.9300 . ?
C19 H19 0.9300 . ?
