#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:27:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179329 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/26/4322646.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_4322646
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 . 3(C7 H8 O2)'
_chemical_formula_sum            'C69 H48 N8 O6 Zn'
_chemical_formula_weight         1150.5
_chemical_name_systematic
; 
 zinc(II)-tetra(4-cyanophenyl)porphyrin tri(guaiacol) solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                85.89(2)
_cell_angle_beta                 86.91(2)
_cell_angle_gamma                87.65(2)
_cell_formula_units_Z            1
_cell_length_a                   8.870(2)
_cell_length_b                   12.406(3)
_cell_length_c                   12.985(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1422.1(5)
_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  0.0081
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4751
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.484
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             528
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0630(56)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_obs          0.0585
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1076P)²+0.0598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1659
_refine_ls_wR_factor_obs         0.1563
_reflns_number_observed          4005
_reflns_number_total             4737
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971259u_07.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+0.0598P] 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^)+(0.1076P)^2^+0.0598P] 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               4322646
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn29 Zn 0.0000 0.0000 0.0000 0.0403(2) Uani 1 d S .
N1 N 0.0997(3) -0.0142(2) -0.1434(2) 0.0394(6) Uani 1 d . .
N2 N 0.0777(3) -0.1531(2) 0.0439(2) 0.0383(6) Uani 1 d . .
C3 C 0.0519(4) -0.2075(2) 0.1379(2) 0.0396(7) Uani 1 d . .
C4 C 0.0277(4) 0.1657(2) -0.2229(2) 0.0396(7) Uani 1 d . .
C5 C 0.0949(4) 0.0615(2) -0.2256(2) 0.0423(7) Uani 1 d . .
C6 C 0.1681(5) 0.0169(3) -0.3143(2) 0.0554(9) Uani 1 d . .
H6 H 0.1799(5) 0.0520(3) -0.3798(2) 0.066 Uiso 1 calc R .
C7 C 0.2171(4) -0.0841(3) -0.2869(3) 0.0543(9) Uani 1 d . .
H7 H 0.2685(4) -0.1322(3) -0.3294(3) 0.065 Uiso 1 calc R .
C8 C 0.1742(4) -0.1037(2) -0.1788(2) 0.0408(7) Uani 1 d . .
C9 C 0.2036(4) -0.2010(2) -0.1206(2) 0.0388(7) Uani 1 d . .
C10 C 0.1566(4) -0.2229(2) -0.0167(2) 0.0389(7) Uani 1 d . .
C11 C 0.1825(4) -0.3245(2) 0.0410(3) 0.0492(8) Uani 1 d . .
H11 H 0.2350(4) -0.3850(2) 0.0172(3) 0.059 Uiso 1 calc R .
C12 C 0.1164(4) -0.3158(3) 0.1362(2) 0.0484(8) Uani 1 d . .
H12 H 0.1131(4) -0.3693(3) 0.1902(2) 0.058 Uiso 1 calc R .
C13 C 0.0415(4) 0.2366(2) -0.3214(2) 0.0401(7) Uani 1 d . .
C14 C 0.1800(4) 0.2739(3) -0.3577(2) 0.0482(8) Uani 1 d . .
H14 H 0.2639(4) 0.2594(3) -0.3183(2) 0.058 Uiso 1 calc R .
C15 C 0.1955(4) 0.3331(3) -0.4527(2) 0.0482(8) Uani 1 d . .
H15 H 0.2893(4) 0.3581(3) -0.4767(2) 0.058 Uiso 1 calc R .
C16 C 0.0715(4) 0.3540(2) -0.5105(2) 0.0410(7) Uani 1 d . .
C17 C -0.0692(4) 0.3203(3) -0.4731(3) 0.0555(9) Uani 1 d . .
H17 H -0.1538(4) 0.3368(3) -0.5114(3) 0.067 Uiso 1 calc R .
C18 C -0.0830(4) 0.2622(3) -0.3788(3) 0.0542(9) Uani 1 d . .
H18 H -0.1776(4) 0.2400(3) -0.3534(3) 0.065 Uiso 1 calc R .
C19 C 0.0900(4) 0.4112(3) -0.6105(2) 0.0459(7) Uani 1 d . .
N20 N 0.1065(4) 0.4542(3) -0.6902(2) 0.0624(8) Uani 1 d . .
C21 C 0.2852(3) -0.2897(2) -0.1761(2) 0.0389(7) Uani 1 d . .
C22 C 0.2053(4) -0.3686(3) -0.2143(3) 0.0610(10) Uani 1 d . .
H22 H 0.1009(4) -0.3687(3) -0.2031(3) 0.073 Uiso 1 calc R .
C23 C 0.2791(4) -0.4490(3) -0.2700(4) 0.0675(11) Uani 1 d . .
H23 H 0.2239(4) -0.5016(3) -0.2969(4) 0.081 Uiso 1 calc R .
C24 C 0.4334(4) -0.4501(3) -0.2849(3) 0.0491(8) Uani 1 d . .
C25 C 0.5132(4) -0.3731(4) -0.2454(4) 0.0781(13) Uani 1 d . .
H25 H 0.6180(4) -0.3744(4) -0.2542(4) 0.094 Uiso 1 calc R .
C26 C 0.4381(4) -0.2926(3) -0.1922(4) 0.0722(12) Uani 1 d . .
H26 H 0.4935(4) -0.2392(3) -0.1667(4) 0.087 Uiso 1 calc R .
C27 C 0.5078(4) -0.5355(3) -0.3416(3) 0.0667(11) Uani 1 d . .
N28 N 0.5647(4) -0.6026(4) -0.3856(4) 0.100(2) Uani 1 d . .
O30 O 0.2556(3) 0.0624(2) 0.0554(2) 0.0706(8) Uani 1 d . .
C31 C 0.2886(5) 0.1653(3) 0.0250(3) 0.0605(9) Uani 1 d . .
C32 C 0.3951(5) 0.1910(4) -0.0509(3) 0.0682(10) Uani 1 d . .
C33 C 0.4231(6) 0.2965(4) -0.0836(4) 0.0887(15) Uani 1 d . .
H33 H 0.4955(6) 0.3120(4) -0.1365(4) 0.106 Uiso 1 calc R .
C34 C 0.3411(7) 0.3811(4) -0.0362(5) 0.098(2) Uani 1 d . .
H34 H 0.3580(7) 0.4530(4) -0.0571(5) 0.118 Uiso 1 calc R .
C35 C 0.2369(6) 0.3547(4) 0.0407(5) 0.0919(15) Uani 1 d . .
H35 H 0.1834(6) 0.4102(4) 0.0728(5) 0.110 Uiso 1 calc R .
C36 C 0.2067(5) 0.2498(4) 0.0735(4) 0.0704(11) Uani 1 d . .
H36 H 0.1341(5) 0.2345(4) 0.1263(4) 0.084 Uiso 1 calc R .
O37 O 0.4710(4) 0.1020(3) -0.0896(3) 0.0906(10) Uani 1 d . .
C38 C 0.5378(7) 0.1132(5) -0.1893(4) 0.105(2) Uani 1 d . .
H38A H 0.5864(7) 0.0457(5) -0.2064(4) 0.158 Uiso 1 calc R .
H38B H 0.6114(7) 0.1682(5) -0.1926(4) 0.158 Uiso 1 calc R .
H38C H 0.4616(7) 0.1334(5) -0.2376(4) 0.158 Uiso 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'
Zn Zn 0.2839 1.4301 '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'
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 180.0 2 . ?
N1 Zn29 N2 89.82(10) 2 2 ?
N1 Zn29 N2 90.18(10) . 2 ?
N1 Zn29 N2 90.18(10) 2 . ?
N1 Zn29 N2 89.82(10) . . ?
N2 Zn29 N2 180.0 2 . ?
C8 N1 C5 106.7(2) . . ?
C8 N1 Zn29 126.6(2) . . ?
C5 N1 Zn29 126.5(2) . . ?
C10 N2 C3 106.6(2) . . ?
C10 N2 Zn29 126.7(2) . . ?
C3 N2 Zn29 126.5(2) . . ?
N2 C3 C4 125.4(3) . 2 ?
N2 C3 C12 109.8(3) . . ?
C4 C3 C12 124.8(3) 2 . ?
C3 C4 C5 125.8(3) 2 . ?
C3 C4 C13 118.0(3) 2 . ?
C5 C4 C13 116.2(3) . . ?
N1 C5 C4 125.4(3) . . ?
N1 C5 C6 109.0(3) . . ?
C4 C5 C6 125.5(3) . . ?
C7 C6 C5 108.2(3) . . ?
C6 C7 C8 106.5(3) . . ?
N1 C8 C9 125.9(3) . . ?
N1 C8 C7 109.6(3) . . ?
C9 C8 C7 124.5(3) . . ?
C10 C9 C8 125.1(3) . . ?
C10 C9 C21 118.1(3) . . ?
C8 C9 C21 116.8(3) . . ?
N2 C10 C9 125.7(3) . . ?
N2 C10 C11 109.8(2) . . ?
C9 C10 C11 124.5(3) . . ?
C12 C11 C10 107.2(3) . . ?
C11 C12 C3 106.5(3) . . ?
C14 C13 C18 119.0(3) . . ?
C14 C13 C4 120.4(3) . . ?
C18 C13 C4 120.6(3) . . ?
C13 C14 C15 120.6(3) . . ?
C16 C15 C14 119.5(3) . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 C19 119.0(3) . . ?
C17 C16 C19 120.6(3) . . ?
C18 C17 C16 119.5(3) . . ?
C17 C18 C13 120.9(3) . . ?
N20 C19 C16 178.3(4) . . ?
C26 C21 C22 118.5(3) . . ?
C26 C21 C9 121.5(3) . . ?
C22 C21 C9 120.0(3) . . ?
C21 C22 C23 120.6(3) . . ?
C24 C23 C22 119.7(3) . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 C27 121.4(3) . . ?
C23 C24 C27 118.7(3) . . ?
C24 C25 C26 119.8(3) . . ?
C21 C26 C25 121.5(3) . . ?
N28 C27 C24 179.4(5) . . ?
O30 C31 C32 122.8(4) . . ?
O30 C31 C36 118.3(4) . . ?
C32 C31 C36 119.0(4) . . ?
C31 C32 C33 121.9(4) . . ?
C31 C32 O37 113.6(4) . . ?
C33 C32 O37 124.5(4) . . ?
C32 C33 C34 119.4(5) . . ?
C35 C34 C33 118.3(5) . . ?
C34 C35 C36 123.0(5) . . ?
C35 C36 C31 118.5(4) . . ?
C32 O37 C38 118.2(4) . . ?
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 2.034(2) 2 ?
Zn29 N1 2.034(2) . ?
Zn29 N2 2.047(2) 2 ?
Zn29 N2 2.047(2) . ?
N1 C8 1.365(4) . ?
N1 C5 1.371(4) . ?
N2 C10 1.359(4) . ?
N2 C3 1.365(4) . ?
C3 C4 1.398(4) 2 ?
C3 C12 1.439(4) . ?
C4 C3 1.398(4) 2 ?
C4 C5 1.402(4) . ?
C4 C13 1.502(4) . ?
C5 C6 1.428(4) . ?
C6 C7 1.340(5) . ?
C7 C8 1.441(4) . ?
C8 C9 1.400(4) . ?
C9 C10 1.400(4) . ?
C9 C21 1.499(4) . ?
C10 C11 1.436(4) . ?
C11 C12 1.349(5) . ?
C13 C14 1.378(5) . ?
C13 C18 1.379(5) . ?
C14 C15 1.393(4) . ?
C15 C16 1.370(5) . ?
C16 C17 1.385(5) . ?
C16 C19 1.439(4) . ?
C17 C18 1.378(4) . ?
C19 N20 1.135(4) . ?
C21 C26 1.361(5) . ?
C21 C22 1.368(5) . ?
C22 C23 1.394(5) . ?
C23 C24 1.371(5) . ?
C24 C25 1.357(5) . ?
C24 C27 1.450(5) . ?
C25 C26 1.384(5) . ?
C27 N28 1.130(5) . ?
O30 C31 1.348(5) . ?
C31 C32 1.358(6) . ?
C31 C36 1.416(6) . ?
C32 C33 1.376(6) . ?
C32 O37 1.381(5) . ?
C33 C34 1.411(7) . ?
C34 C35 1.355(7) . ?
C35 C36 1.373(7) . ?
O37 C38 1.394(6) . ?
