#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/27/4322781.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_4322781
loop_
_publ_author_name
'Jian-Yu Zheng'
'Katsuaki Konishi'
'Takuzo Aida'
_publ_section_title
;
 Crystallographic Studies of Organosilicon Porphyrins: Stereoelectronic
 Effects of Axial Groups on the Nonplanarity of the Porphyrin Ring
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2591
_journal_page_last               2594
_journal_paper_doi               10.1021/ic971266i
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'Aida laboratory'
_chemical_formula_sum            'C48 H34 N4 Si'
_chemical_formula_weight         694.90
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.000000(0)
_cell_angle_beta                 90.000000(0)
_cell_angle_gamma                90.000000(0)
_cell_formula_units_Z            2
_cell_length_a                   13.783(2)
_cell_length_b                   13.783(2)
_cell_length_c                   9.909(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     1882.4(5)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    Crystan
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    Crystan
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.04548
_diffrn_orient_matrix_UB_12      0.00504
_diffrn_orient_matrix_UB_13      -0.06503
_diffrn_orient_matrix_UB_21      -0.08991
_diffrn_orient_matrix_UB_22      -0.02373
_diffrn_orient_matrix_UB_23      0.07567
_diffrn_orient_matrix_UB_31      -0.01915
_diffrn_orient_matrix_UB_32      0.09976
_diffrn_orient_matrix_UB_33      0.07423
_diffrn_radiation_type           'Cu K-alpha'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3036
_diffrn_reflns_theta_max         49.65
_exptl_absorpt_coefficient_mu    8.257
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark greem'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      1.100
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     125
_refine_ls_number_reflns         545
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         2.8390
_refine_ls_shift/esd_mean        0.7304
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Count statistics'
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          545
_reflns_number_total             695
_reflns_observed_criterion       refl_observed_if_I_>_2.00_sigma(I)
_cod_data_source_file            ic971266i_2.cif
_cod_data_source_block           Si(TPP)(CH=CH2)2
_cod_original_cell_volume        1882.5(8)
_cod_original_sg_symbol_H-M      'I 4 '
_cod_original_formula_sum        'C48 H34 N4 Si1'
_cod_database_code               4322781
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
+X+0.5,+Y+0.5,+Z+0.5
-X,-Y,+Z
-X+0.5,-Y+0.5,+Z+0.5
-Y,+X,+Z
-Y+0.5,+X+0.5,+Z+0.5
+Y,-X,+Z
+Y+0.5,-X+0.5,+Z+0.5
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
Si1 1.00000 0.00000 0.04700 0.080 0.250 Uij
N2 0.9590(3) -0.1402(3) 0.0508(11) 0.081(6) 1.000 Uij
C3 1.0000 0.0000 0.2340(14) 0.086 0.250 Uij
C4 1.1747(4) -0.1334(5) 0.0497(16) 0.087(7) 1.000 Uij
C5 1.2042(10) -0.3534(12) -0.0701(16) 0.118(8) 1.000 Uij
C6 1.0189(4) -0.2193(4) 0.0531(14) 0.085(7) 1.000 Uij
C7 1.1722(5) -0.3134(4) 0.0525(16) 0.094(7) 1.000 Uij
C8 1.1201(4) -0.2187(4) 0.0482(15) 0.087(7) 1.000 Uij
C9 1.2456(15) -0.4418(13) -0.0591(19) 0.16(1) 1.000 Uij
C10 0.9626(5) -0.3069(5) 0.0517(20) 0.100(8) 1.000 Uij
C11 0.8682(5) -0.2792(4) 0.0484(19) 0.100(8) 1.000 Uij
C12 1.000 0.000 -0.146(4) 0.138 0.250 Uij
C13 1.2741(6) -0.4862(5) 0.0412(24) 0.12(1) 1.000 Uij
C14 1.1907(12) -0.3629(13) 0.1651(15) 0.14(1) 1.000 Uij
C15 1.2486(14) -0.4459(11) 0.1740(17) 0.13(1) 1.000 Uij
C16 0.980(3) 0.043(2) 0.332(4) 0.082(8) 0.250 Uiso
C17 0.970(5) -0.068(4) -0.226(8) 0.15(2) 0.250 Uiso
H11 0.81837 -0.32779 0.04448 0.100 1.000 Uiso
H5 1.17798 -0.33095 -0.15433 0.129 1.000 Uiso
H9 1.27569 -0.46643 -0.13949 0.147 1.000 Uiso
H13 1.30662 -0.54783 0.03806 0.130 1.000 Uiso
H14 1.18239 -0.32571 0.24623 0.133 1.000 Uiso
H3 1.03170 -0.05810 0.26572 0.081 0.250 Uiso
H12 1.02400 0.06900 -0.18960 0.137 0.250 Uiso
H15 1.26731 -0.47484 0.25818 0.126 1.000 Uiso
H17A 0.98767 -0.04274 -0.34231 0.127 0.250 Uiso
H17B 0.95587 -0.13384 -0.20981 0.127 0.250 Uiso
H16A 0.98744 0.01960 0.42542 0.079 0.250 Uiso
H16B 0.93814 0.11220 0.30692 0.077 0.250 Uiso
H10 0.98693 -0.37220 0.05136 0.099 0.250 Uiso
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si1 N2 177.9(5) . . 3_755 yes
N2 Si1 N2 90.0(2) . . 5_655 yes
N2 Si1 N2 90.0(2) . . 7_655 yes
N2 Si1 C3 88.9(4) . . . yes
N2 Si1 C3 88.9(4) . . 3_755 yes
N2 Si1 C3 88.9(4) . . 5_655 yes
N2 Si1 C3 88.9(4) . . 7_655 yes
N2 Si1 C12 91.1(4) . . . yes
N2 Si1 C12 91.1(4) . . 3_755 yes
N2 Si1 C12 91.1(4) . . 5_655 yes
N2 Si1 C12 91.1(4) . . 7_655 yes
N2 Si1 N2 90.0(2) 3_755 . 5_655 yes
N2 Si1 N2 90.0(2) 3_755 . 7_655 yes
N2 Si1 C3 88.9(4) 3_755 . . yes
N2 Si1 C3 88.9(4) 3_755 . 3_755 yes
N2 Si1 C3 88.9(4) 3_755 . 5_655 yes
N2 Si1 C3 88.9(4) 3_755 . 7_655 yes
N2 Si1 C12 91.1(4) 3_755 . . yes
N2 Si1 C12 91.1(4) 3_755 . 3_755 yes
N2 Si1 C12 91.1(4) 3_755 . 5_655 yes
N2 Si1 C12 91.1(4) 3_755 . 7_655 yes
N2 Si1 N2 177.9(5) 5_655 . 7_655 yes
N2 Si1 C3 88.9(4) 5_655 . . yes
N2 Si1 C3 88.9(4) 5_655 . 3_755 yes
N2 Si1 C3 88.9(4) 5_655 . 5_655 yes
N2 Si1 C3 88.9(4) 5_655 . 7_655 yes
N2 Si1 C12 91.1(4) 5_655 . . yes
N2 Si1 C12 91.1(4) 5_655 . 3_755 yes
N2 Si1 C12 91.1(4) 5_655 . 5_655 yes
N2 Si1 C12 91.1(4) 5_655 . 7_655 yes
N2 Si1 C3 88.9(4) 7_655 . . yes
N2 Si1 C3 88.9(4) 7_655 . 3_755 yes
N2 Si1 C3 88.9(4) 7_655 . 5_655 yes
N2 Si1 C3 88.9(4) 7_655 . 7_655 yes
N2 Si1 C12 91.1(4) 7_655 . . yes
N2 Si1 C12 91.1(4) 7_655 . 3_755 yes
N2 Si1 C12 91.1(4) 7_655 . 5_655 yes
N2 Si1 C12 91.1(4) 7_655 . 7_655 yes
C3 Si1 C12 180.0 . . . yes
C3 Si1 C12 180.0 . . 3_755 yes
C3 Si1 C12 180.0 . . 5_655 yes
C3 Si1 C12 180.0 . . 7_655 yes
C3 Si1 C12 180.0 3_755 . . yes
C3 Si1 C12 180.0 3_755 . 3_755 yes
C3 Si1 C12 180.0 3_755 . 5_655 yes
C3 Si1 C12 180.0 3_755 . 7_655 yes
C3 Si1 C12 180.0 5_655 . . yes
C3 Si1 C12 180.0 5_655 . 3_755 yes
C3 Si1 C12 180.0 5_655 . 5_655 yes
C3 Si1 C12 180.0 5_655 . 7_655 yes
C3 Si1 C12 180.0 7_655 . . yes
C3 Si1 C12 180.0 7_655 . 3_755 yes
C3 Si1 C12 180.0 7_655 . 5_655 yes
C3 Si1 C12 180.0 7_655 . 7_655 yes
Si1 N2 C4 126.7(4) . . 7_655 yes
Si1 N2 C6 126.6(4) . . . yes
Si1 N2 C4 126.7(4) 3_755 . 7_655 yes
Si1 N2 C6 126.6(4) 3_755 . . yes
Si1 N2 C4 126.7(4) 5_655 . 7_655 yes
Si1 N2 C6 126.6(4) 5_655 . . yes
Si1 N2 C4 126.7(4) 7_655 . 7_655 yes
Si1 N2 C6 126.6(4) 7_655 . . yes
C4 N2 C6 106.7(5) 7_655 . . yes
Si1 C3 C16 146.0(18) . . . yes
Si1 C3 C16 146.0(18) . . 3_755 yes
Si1 C3 C16 146.0(21) . . 5_655 yes
Si1 C3 C16 146.0(21) . . 7_655 yes
Si1 C3 C16 146.0(18) 3_755 . . yes
Si1 C3 C16 146.0(18) 3_755 . 3_755 yes
Si1 C3 C16 146.0(21) 3_755 . 5_655 yes
Si1 C3 C16 146.0(21) 3_755 . 7_655 yes
Si1 C3 C16 146.0(18) 5_655 . . yes
Si1 C3 C16 146.0(18) 5_655 . 3_755 yes
Si1 C3 C16 146.0(21) 5_655 . 5_655 yes
Si1 C3 C16 146.0(21) 5_655 . 7_655 yes
Si1 C3 C16 146.0(18) 7_655 . . yes
Si1 C3 C16 146.0(18) 7_655 . 3_755 yes
Si1 C3 C16 146.0(21) 7_655 . 5_655 yes
Si1 C3 C16 146.0(21) 7_655 . 7_655 yes
C16 C3 C16 68.0(25) . . 3_755 yes
C16 C3 C16 46.6(24) . . 5_655 yes
C16 C3 C16 46.6(31) . . 7_655 yes
C16 C3 C16 46.6(31) 3_755 . 5_655 yes
C16 C3 C16 46.6(24) 3_755 . 7_655 yes
C16 C3 C16 68.0(30) 5_655 . 7_655 yes
N2 C4 C8 127.0(6) 5_655 . . yes
N2 C4 C11 109.6(6) 5_655 . 5_655 yes
C8 C4 C11 123.4(6) . . 5_655 yes
C7 C5 C9 114.6(15) . . . yes
N2 C6 C8 126.7(6) . . . yes
N2 C6 C10 110.2(6) . . . yes
C8 C6 C10 123.0(6) . . . yes
C5 C7 C8 118.0(13) . . . yes
C5 C7 C14 117.6(11) . . . yes
C8 C7 C14 124.4(14) . . . yes
C4 C8 C6 122.9(6) . . . yes
C4 C8 C7 118.6(6) . . . yes
C6 C8 C7 118.4(6) . . . yes
C5 C9 C13 130.5(18) . . . yes
C6 C10 C11 106.4(6) . . . yes
C4 C11 C10 107.2(6) 7_655 . . yes
Si1 C12 C17 127.5(34) . . . yes
Si1 C12 C17 127.5(34) . . 3_755 yes
Si1 C12 C17 127.5(35) . . 5_655 yes
Si1 C12 C17 127.5(35) . . 7_655 yes
Si1 C12 C17 127.5(34) 3_755 . . yes
Si1 C12 C17 127.5(34) 3_755 . 3_755 yes
Si1 C12 C17 127.5(35) 3_755 . 5_655 yes
Si1 C12 C17 127.5(35) 3_755 . 7_655 yes
Si1 C12 C17 127.5(34) 5_655 . . yes
Si1 C12 C17 127.5(34) 5_655 . 3_755 yes
Si1 C12 C17 127.5(35) 5_655 . 5_655 yes
Si1 C12 C17 127.5(35) 5_655 . 7_655 yes
Si1 C12 C17 127.5(34) 7_655 . . yes
Si1 C12 C17 127.5(34) 7_655 . 3_755 yes
Si1 C12 C17 127.5(35) 7_655 . 5_655 yes
Si1 C12 C17 127.5(35) 7_655 . 7_655 yes
C17 C12 C17 105.1(52) . . 3_755 yes
C17 C12 C17 68.3(43) . . 5_655 yes
C17 C12 C17 68.3(41) . . 7_655 yes
C17 C12 C17 68.3(41) 3_755 . 5_655 yes
C17 C12 C17 68.3(43) 3_755 . 7_655 yes
C17 C12 C17 105.1(53) 5_655 . 7_655 yes
C9 C13 C15 117.2(13) . . . yes
C7 C14 C15 125.5(15) . . . yes
C13 C15 C14 112.9(14) . . . yes
C3 C16 C16 56.0(22) . . 3_755 yes
C3 C16 C16 66.7(31) . . 5_655 yes
C3 C16 C16 66.7(33) . . 7_655 yes
C3 C16 C16 56.0(22) 3_755 . 3_755 yes
C3 C16 C16 66.7(31) 3_755 . 5_655 yes
C3 C16 C16 66.7(33) 3_755 . 7_655 yes
C3 C16 C16 56.0(22) 5_655 . 3_755 yes
C3 C16 C16 66.7(31) 5_655 . 5_655 yes
C3 C16 C16 66.7(33) 5_655 . 7_655 yes
C3 C16 C16 56.0(22) 7_655 . 3_755 yes
C3 C16 C16 66.7(31) 7_655 . 5_655 yes
C3 C16 C16 66.7(33) 7_655 . 7_655 yes
C16 C16 C16 45.0(37) 3_755 . 5_655 yes
C16 C16 C16 45.0(32) 3_755 . 7_655 yes
C16 C16 C16 90.0(46) 5_655 . 7_655 yes
C12 C17 C17 55.9(37) . . 5_655 yes
C12 C17 C17 55.9(37) . . 7_655 yes
C12 C17 C17 55.9(37) 3_755 . 5_655 yes
C12 C17 C17 55.9(37) 3_755 . 7_655 yes
C12 C17 C17 55.9(37) 5_655 . 5_655 yes
C12 C17 C17 55.9(37) 5_655 . 7_655 yes
C12 C17 C17 55.9(37) 7_655 . 5_655 yes
C12 C17 C17 55.9(37) 7_655 . 7_655 yes
C17 C17 C17 90.0(45) 5_655 . 7_655 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N2 2.014(5) . . yes
Si1 N2 2.014(5) . 3_755 yes
Si1 N2 2.014(5) . 5_655 yes
Si1 N2 2.014(5) . 7_655 yes
Si1 C3 1.853(15) . . yes
Si1 C3 1.853(15) . 3_755 yes
Si1 C3 1.853(15) . 5_655 yes
Si1 C3 1.853(15) . 7_655 yes
Si1 C12 1.91(4) . . yes
Si1 C12 1.91(4) . 3_755 yes
Si1 C12 1.91(4) . 5_655 yes
Si1 C12 1.91(4) . 7_655 yes
N2 C4 1.360(8) . 7_655 yes
N2 C6 1.367(8) . . yes
C3 C16 1.17(4) . . yes
C3 C16 1.17(4) . 3_755 yes
C3 C16 1.17(5) . 5_655 yes
C3 C16 1.17(5) . 7_655 yes
C4 C8 1.396(9) . . yes
C4 C11 1.440(10) . 5_655 yes
C5 C7 1.41(3) . . yes
C5 C9 1.35(3) . . yes
C6 C8 1.397(9) . . yes
C6 C10 1.435(10) . . yes
C7 C8 1.490(9) . . yes
C7 C14 1.33(3) . . yes
C9 C13 1.23(3) . . yes
C10 C11 1.357(10) . . yes
C12 C17 1.29(7) . . yes
C12 C17 1.29(7) . 3_755 yes
C12 C17 1.29(8) . 5_655 yes
C12 C17 1.29(8) . 7_655 yes
C13 C15 1.47(3) . . yes
C14 C15 1.40(3) . . yes
C16 C16 1.31(5) . 3_755 yes
C16 C16 0.92(5) . 5_655 yes
C16 C16 0.92(7) . 7_655 yes
C17 C17 1.45(9) . 5_655 yes
C17 C17 1.45(8) . 7_655 yes
