#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:27:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179329 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/26/4322641.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_4322641
loop_
_publ_author_name
'R. Krishna Kumar'
'S. Balasubramanian'
'Israel Goldberg'
_publ_section_title
;
 Supramolecular Multiporphyrin Architecture. Coordination Polymers and
 Open Networks in Crystals of Tetrakis(4-cyanophenyl)- and
 Tetrakis(4-nitrophenyl)metalloporphyrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              541
_journal_page_last               552
_journal_paper_doi               10.1021/ic971259u
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C48 H24 N8 Zn . C H Cl3'
_chemical_formula_sum            'C49 H25 Cl3 N8 Zn'
_chemical_formula_weight         897.56
_chemical_name_systematic
; 
 zinc(II)-tetra(4-cyanophenyl)porphyrin chloroform 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.368(4)
_cell_length_b                   8.089(2)
_cell_length_c                   22.425(5)
_cell_measurement_temperature    298(2)
_cell_volume                     4292.5(16)
_diffrn_ambient_temperature      298(2)
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2530
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.614
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1592
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.598
_refine_ls_goodness_of_fit_obs   0.610
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.598
_refine_ls_restrained_S_obs      0.610
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_obs          0.0650
_refine_ls_shift/esd_max         0.665
_refine_ls_shift/esd_mean        0.075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.3126P)²+16.8929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2362
_refine_ls_wR_factor_obs         0.2061
_reflns_number_observed          1803
_reflns_number_total             2457
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971259u_02.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^)+(0.3126P)^2^+16.8929P] 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^)+(0.3126P)^2^+16.8929P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322641
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_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn29 Zn 0.2500 0.2500 0.5000 0.0547(5) Uani 1 d S .
N1 N 0.3059(2) 0.1845(7) 0.4576(2) 0.0505(13) Uani 1 d . .
N2 N 0.2753(2) 0.0496(6) 0.5594(2) 0.0519(13) Uani 1 d . .
C3 C 0.2579(3) 0.0169(7) 0.6095(3) 0.051(2) Uani 1 d . .
C4 C 0.2837(3) 0.3998(8) 0.3745(3) 0.052(2) Uani 1 d . .
C5 C 0.3134(3) 0.2603(7) 0.4060(3) 0.050(2) Uani 1 d . .
C6 C 0.3554(3) 0.1709(9) 0.3888(3) 0.064(2) Uani 1 d . .
H6 H 0.3676(3) 0.1975(9) 0.3555(3) 0.077 Uiso 1 calc R .
C7 C 0.3735(3) 0.0428(9) 0.4293(3) 0.065(2) Uani 1 d . .
H7 H 0.4009(3) -0.0342(9) 0.4297(3) 0.077 Uiso 1 calc R .
C8 C 0.3421(3) 0.0473(8) 0.4723(3) 0.054(2) Uani 1 d . .
C9 C 0.3476(2) -0.0636(7) 0.5212(3) 0.0468(15) Uani 1 d . .
C10 C 0.3152(3) -0.0594(8) 0.5608(3) 0.054(2) Uani 1 d . .
C11 C 0.3256(3) -0.1679(9) 0.6150(3) 0.072(2) Uani 1 d . .
H11 H 0.3521(3) -0.2526(9) 0.6275(3) 0.086 Uiso 1 calc R .
C12 C 0.2892(3) -0.1227(8) 0.6441(3) 0.068(2) Uani 1 d . .
H12 H 0.2854(3) -0.1726(8) 0.6797(3) 0.082 Uiso 1 calc R .
C13 C 0.2970(3) 0.4623(8) 0.3187(3) 0.057(2) Uani 1 d . .
C14 C 0.3471(4) 0.5428(11) 0.3287(4) 0.085(2) Uani 1 d . .
H14 H 0.3724(4) 0.5631(11) 0.3699(4) 0.102 Uiso 1 calc R .
C15 C 0.3594(4) 0.5947(13) 0.2741(6) 0.111(4) Uani 1 d . .
H15 H 0.3934(4) 0.6479(13) 0.2798(6) 0.134 Uiso 1 calc R .
C16 C 0.3220(6) 0.5669(14) 0.2141(5) 0.113(4) Uani 1 d . .
C17 C 0.2725(6) 0.4914(12) 0.2066(4) 0.109(4) Uani 1 d . .
H17 H 0.2462(6) 0.4761(12) 0.1655(4) 0.131 Uiso 1 calc R .
C18 C 0.2603(4) 0.4379(10) 0.2567(3) 0.079(2) Uani 1 d . .
H18 H 0.2263(4) 0.3832(10) 0.2495(3) 0.095 Uiso 1 calc R .
C19 C 0.3368(7) 0.6170(16) 0.1611(6) 0.169(7) Uani 1 d . .
N20 N 0.3379(8) 0.6411(16) 0.1101(7) 0.242(9) Uani 1 d . .
C21 C 0.3883(3) -0.2059(8) 0.5313(3) 0.049(2) Uani 1 d . .
C22 C 0.3691(3) -0.3653(8) 0.5177(3) 0.057(2) Uani 1 d . .
H22 H 0.3303(3) -0.3837(8) 0.4996(3) 0.068 Uiso 1 calc R .
C23 C 0.4047(3) -0.4977(8) 0.5297(3) 0.065(2) Uani 1 d . .
H23 H 0.3905(3) -0.6038(8) 0.5187(3) 0.078 Uiso 1 calc R .
C24 C 0.4617(3) -0.4726(8) 0.5579(3) 0.060(2) Uani 1 d . .
C25 C 0.4823(3) -0.3114(11) 0.5709(4) 0.088(3) Uani 1 d . .
H25 H 0.5210(3) -0.2925(11) 0.5888(4) 0.105 Uiso 1 calc R .
C26 C 0.4451(3) -0.1809(10) 0.5568(4) 0.074(2) Uani 1 d . .
H26 H 0.4591(3) -0.0736(10) 0.5649(4) 0.088 Uiso 1 calc R .
C27 C 0.4981(4) -0.6168(11) 0.5749(4) 0.084(2) Uani 1 d . .
N28 N 0.5270(4) -0.7310(11) 0.5887(5) 0.116(3) Uani 1 d . .
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'
Zn Zn 0.2839 1.4301 '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'
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 Zn29 N1 179.997(1) . 7_556 ?
N1 Zn29 N2 89.4(2) . . ?
N1 Zn29 N2 90.6(2) 7_556 . ?
N1 Zn29 N2 90.6(2) . 7_556 ?
N1 Zn29 N2 89.4(2) 7_556 7_556 ?
N2 Zn29 N2 180.0 . 7_556 ?
C5 N1 C8 105.8(5) . . ?
C5 N1 Zn29 127.1(4) . . ?
C8 N1 Zn29 127.1(4) . . ?
C10 N2 C3 108.5(5) . . ?
C10 N2 Zn29 126.6(4) . . ?
C3 N2 Zn29 124.6(4) . . ?
N2 C3 C4 127.5(5) . 7_556 ?
N2 C3 C12 108.4(5) . . ?
C4 C3 C12 124.0(6) 7_556 . ?
C5 C4 C3 125.1(5) . 7_556 ?
C5 C4 C13 117.0(5) . . ?
C3 C4 C13 117.9(5) 7_556 . ?
N1 C5 C4 124.8(6) . . ?
N1 C5 C6 109.7(5) . . ?
C4 C5 C6 125.5(6) . . ?
C7 C6 C5 108.0(6) . . ?
C6 C7 C8 107.1(6) . . ?
C9 C8 N1 124.6(6) . . ?
C9 C8 C7 125.9(6) . . ?
N1 C8 C7 109.5(5) . . ?
C8 C9 C10 124.6(6) . . ?
C8 C9 C21 118.8(5) . . ?
C10 C9 C21 116.5(5) . . ?
N2 C10 C9 127.6(6) . . ?
N2 C10 C11 109.2(5) . . ?
C9 C10 C11 123.0(6) . . ?
C12 C11 C10 107.0(6) . . ?
C11 C12 C3 106.9(6) . . ?
C14 C13 C18 118.8(7) . . ?
C14 C13 C4 119.8(6) . . ?
C18 C13 C4 121.3(7) . . ?
C13 C14 C15 118.2(8) . . ?
C16 C15 C14 120.7(10) . . ?
C15 C16 C17 119.0(8) . . ?
C15 C16 C19 118.6(14) . . ?
C17 C16 C19 122.4(14) . . ?
C18 C17 C16 121.8(10) . . ?
C17 C18 C13 121.4(9) . . ?
N20 C19 C16 165.1(20) . . ?
C26 C21 C22 118.1(6) . . ?
C26 C21 C9 120.9(6) . . ?
C22 C21 C9 120.9(5) . . ?
C23 C22 C21 122.4(6) . . ?
C22 C23 C24 119.3(6) . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 C27 118.0(6) . . ?
C25 C24 C27 122.7(7) . . ?
C26 C25 C24 119.6(7) . . ?
C21 C26 C25 121.2(8) . . ?
N28 C27 C24 179.6(9) . . ?
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
Zn29 N1 2.041(5) . ?
Zn29 N1 2.041(5) 7_556 ?
Zn29 N2 2.049(5) . ?
Zn29 N2 2.049(5) 7_556 ?
N1 C5 1.381(8) . ?
N1 C8 1.402(8) . ?
N2 C10 1.335(8) . ?
N2 C3 1.373(7) . ?
C3 C4 1.405(9) 7_556 ?
C3 C12 1.436(9) . ?
C4 C5 1.398(8) . ?
C4 C3 1.404(9) 7_556 ?
C4 C13 1.497(8) . ?
C5 C6 1.451(9) . ?
C6 C7 1.346(10) . ?
C7 C8 1.454(9) . ?
C8 C9 1.385(8) . ?
C9 C10 1.411(9) . ?
C9 C21 1.508(8) . ?
C10 C11 1.444(9) . ?
C11 C12 1.358(10) . ?
C13 C14 1.373(10) . ?
C13 C18 1.381(10) . ?
C14 C15 1.432(11) . ?
C15 C16 1.36(2) . ?
C16 C17 1.35(2) . ?
C16 C19 1.427(14) . ?
C17 C18 1.341(12) . ?
C19 N20 1.170(13) . ?
C21 C26 1.362(10) . ?
C21 C22 1.373(9) . ?
C22 C23 1.365(9) . ?
C23 C24 1.367(9) . ?
C24 C25 1.396(11) . ?
C24 C27 1.452(11) . ?
C25 C26 1.374(12) . ?
C27 N28 1.149(10) . ?
