#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005277.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005277
loop_
_publ_author_name
'Dastidar, P.'
'Goldberg, I.'
_publ_section_title
;
 Zinc--meso-tetra-p-tolylporphyrin and its Chlorotoluene
 Channel-Type Clathrate with π--π and C---H···π
 Interaction Modes Stabilizing the Porphyrin Host Lattice
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1976
_journal_page_last               1980
_journal_paper_doi               10.1107/S0108270196002338
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Zn (C48 H36 N4] , C7 H7 Cl'
_chemical_formula_moiety         'C48 H36 N4 Zn , C7 H7 Cl'
_chemical_formula_sum            'C55 H43 Cl N4 Zn'
_chemical_formula_weight         860.8
_chemical_name_systematic
;
zinc-meso-tetra-p-tolylporphyrin m-chlorotoluene solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(1)
_cell_angle_beta                 112.03(2)
_cell_angle_gamma                90.00(1)
_cell_formula_units_Z            4
_cell_length_a                   32.468(9)
_cell_length_b                   9.532(1)
_cell_length_c                   15.048(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      5.9
_cell_volume                     4317.1(15)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CADINT - locally developed software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
'SHELXL-93 (Sheldrick, 1993), PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3065
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      1.3
_exptl_crystal_density_method    floatation
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.54
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.405
_refine_ls_goodness_of_fit_obs   1.669
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.405
_refine_ls_restrained_S_obs      1.669
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_obs          0.0975
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2834
_refine_ls_wR_factor_obs         0.2656
_reflns_number_observed          1936
_reflns_number_total             3018
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1248.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4317(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005277
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
N1 1 .1943(2) .2798(7) .3808(5) .040(2) Uani d . N
N2 1 .2824(2) .1717(8) .4180(5) .039(2) Uani d . N
C3 1 .3266(3) .1315(9) .4490(6) .037(2) Uani d . C
C4 1 .1439(3) .3710(9) .4548(6) .041(2) Uani d . C
C5 1 .1540(3) .329(1) .3769(6) .039(2) Uani d . C
C6 1 .1233(3) .329(1) .2790(6) .049(2) Uani d . C
H6 1 .0939(3) .359(1) .2568(6) .058 Uiso calc R H
C7 1 .1449(3) .277(1) .2253(6) .052(3) Uani d . C
H7 1 .1330(3) .264(1) .1592(6) .062 Uiso calc R H
C8 1 .1896(3) .246(1) .2888(6) .043(2) Uani d . C
C9 1 .2225(3) .1903(9) .2586(6) .039(2) Uani d . C
C10 1 .2664(3) .1583(9) .3201(6) .041(2) Uani d . C
C11 1 .3003(3) .111(1) .2879(7) .047(2) Uani d . C
H11 1 .2975(3) .094(1) .2250(7) .056 Uiso calc R H
C12 1 .3377(3) .095(1) .3688(6) .049(3) Uani d . C
H12 1 .3655(3) .066(1) .3711(6) .058 Uiso calc R H
C13 1 .0981(3) .428(1) .4352(6) .044(2) Uani d . C
C14 1 .0610(4) .341(1) .4033(8) .063(3) Uani d . C
H14 1 .0646(4) .245(1) .3979(8) .076 Uiso calc R H
C15 1 .0186(4) .395(1) .3794(8) .072(4) Uani d . C
H15 1 -.0057(4) .335(1) .3579(8) .086 Uiso calc R H
C16 1 .0118(4) .534(1) .3868(8) .064(3) Uani d . C
C17 1 .0485(4) .623(1) .4193(9) .075(4) Uani d . C
H17 1 .0444(4) .718(1) .4254(9) .09 Uiso calc R H
C18 1 .0920(4) .568(1) .4433(8) .068(3) Uani d . C
H18 1 .1164(4) .628(1) .4646(8) .081 Uiso calc R H
C19 1 -.0345(4) .602(2) .3600(9) .093(5) Uani d . C
H19A 1 -.0312(4) .701(2) .3708(9) .139 Uiso calc R H
H19B 1 -.0492(4) .563(2) .3989(9) .139 Uiso calc R H
H19C 1 -.0519(4) .584(2) .2936(9) .139 Uiso calc R H
C20 1 .2095(3) .1658(9) .1533(6) .039(2) Uani d . C
C21 1 .2126(3) .275(1) .0951(7) .051(3) Uani d . C
H21 1 .2242(3) .361(1) .1213(7) .061 Uiso calc R H
C22 1 .1978(3) .252(1) -.0038(6) .056(3) Uani d . C
H22 1 .2004(3) .324(1) -.0432(6) .067 Uiso calc R H
C23 1 .1799(3) .129(1) -.0435(6) .050(3) Uani d . C
C24 1 .1782(4) .021(1) .0153(7) .069(4) Uani d . C
H24 1 .1669(4) -.065(1) -.0114(7) .083 Uiso calc R H
C25 1 .1926(4) .039(1) .1122(7) .063(3) Uani d . C
H25 1 .1911(4) -.036(1) .1508(7) .076 Uiso calc R H
C26 1 .1627(5) .112(1) -0.1536(7) .083(4) Uani d . C
H26A 1 .1510(5) .019(1) -0.1709(7) .124 Uiso calc R H
H26B 1 .1867(5) .127(1) -0.1751(7) .124 Uiso calc R H
H26C 1 .1397(5) .180(1) -0.1831(7) .124 Uiso calc R H
Zn27 1 .25 .25 .5 .0403(5) Uani d S Zn
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'
Zn Zn 0.2839 1.4301 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 N1 C8 . . 107.0(7) no
C5 N1 Zn27 . . 127.3(6) no
C8 N1 Zn27 . . 125.6(6) no
C10 N2 C3 . . 105.3(7) no
C10 N2 Zn27 . . 127.6(6) no
C3 N2 Zn27 . . 127.0(5) no
N2 C3 C4 . 7_556 124.8(8) no
N2 C3 C12 . . 109.9(7) no
C4 C3 C12 7_556 . 125.3(8) no
C5 C4 C3 . 7_556 125.5(9) no
C5 C4 C13 . . 117.7(8) no
C3 C4 C13 7_556 . 116.7(8) no
N1 C5 C4 . . 125.8(8) no
N1 C5 C6 . . 109.1(8) no
C4 C5 C6 . . 125.1(9) no
C7 C6 C5 . . 107.6(9) no
C6 C7 C8 . . 107.4(8) no
N1 C8 C9 . . 127.0(8) no
N1 C8 C7 . . 108.9(8) no
C9 C8 C7 . . 124.1(8) no
C10 C9 C8 . . 124.8(8) no
C10 C9 C20 . . 118.3(8) no
C8 C9 C20 . . 116.9(8) no
N2 C10 C9 . . 124.5(8) no
N2 C10 C11 . . 111.3(8) no
C9 C10 C11 . . 124.2(8) no
C12 C11 C10 . . 105.8(8) no
C11 C12 C3 . . 107.7(9) no
C18 C13 C14 . . 118.6(10) no
C18 C13 C4 . . 119.9(9) no
C14 C13 C4 . . 121.4(9) no
C15 C14 C13 . . 121.1(11) no
C16 C15 C14 . . 121.3(12) no
C15 C16 C17 . . 118.8(11) no
C15 C16 C19 . . 124.1(12) no
C17 C16 C19 . . 117.1(11) no
C16 C17 C18 . . 120.2(11) no
C13 C18 C17 . . 120.1(11) no
C25 C20 C21 . . 119.2(9) no
C25 C20 C9 . . 121.2(8) no
C21 C20 C9 . . 119.6(8) no
C20 C21 C22 . . 118.7(10) no
C23 C22 C21 . . 121.6(10) no
C22 C23 C24 . . 118.8(9) no
C22 C23 C26 . . 119.2(10) no
C24 C23 C26 . . 122.0(10) no
C25 C24 C23 . . 121.3(10) no
C24 C25 C20 . . 120.3(10) no
N1 Zn27 N1 . 7_556 179.998(2) no
N1 Zn27 N2 . . 90.4(3) no
N1 Zn27 N2 7_556 . 89.6(3) no
N1 Zn27 N2 . 7_556 89.6(3) no
N1 Zn27 N2 7_556 7_556 90.4(3) no
N2 Zn27 N2 . 7_556 179.997(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C5 . 1.371(12) no
N1 C8 . 1.374(10) no
N1 Zn27 . 2.033(7) no
N2 C10 . 1.372(11) no
N2 C3 . 1.386(11) no
N2 Zn27 . 2.040(7) no
C3 C4 7_556 1.404(12) no
C3 C12 . 1.427(12) no
C4 C5 . 1.389(12) no
C4 C3 7_556 1.404(12) no
C4 C13 . 1.504(13) no
C5 C6 . 1.435(12) no
C6 C7 . 1.345(13) no
C7 C8 . 1.439(12) no
C8 C9 . 1.411(13) no
C9 C10 . 1.411(13) no
C9 C20 . 1.498(11) no
C10 C11 . 1.433(13) no
C11 C12 . 1.368(12) no
C13 C18 . 1.365(14) no
C13 C14 . 1.389(14) no
C14 C15 . 1.385(15) no
C15 C16 . 1.35(2) no
C16 C17 . 1.39(2) no
C16 C19 . 1.547(15) no
C17 C18 . 1.42(2) no
C20 C25 . 1.379(13) no
C20 C21 . 1.387(13) no
C21 C22 . 1.398(12) no
C22 C23 . 1.349(14) no
C23 C24 . 1.370(15) no
C23 C26 . 1.545(13) no
C24 C25 . 1.364(13) no
Zn27 N1 7_556 2.033(7) no
Zn27 N2 7_556 2.040(7) no
