#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:27:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179329 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/26/4322645.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_4322645
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 . 2.5(C7 H8 O)'
_chemical_formula_sum            'C65.5 H44 N8 O2.5 Zn'
_chemical_formula_weight         1048.5
_chemical_name_systematic
; 
 zinc(II)-tetra(4-cyanophenyl)porphyrin 2.5(anisole) 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                94.740(10)
_cell_angle_beta                 96.40(2)
_cell_angle_gamma                90.27(2)
_cell_formula_units_Z            1
_cell_length_a                   8.889(2)
_cell_length_b                   11.607(2)
_cell_length_c                   13.647(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1394.3(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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4596
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.489
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             514
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0262(31)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_obs          0.0538
_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)+(0.0908P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1521
_refine_ls_wR_factor_obs         0.1440
_reflns_number_observed          3807
_reflns_number_total             4596
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971259u_06.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+0.0000P] 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^)+(0.0908P)^2^+0.0000P] 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               4322645
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 0.0323(2) Uani 1 d S .
N1 N 0.0919(3) -0.1521(2) -0.0493(2) 0.0329(6) Uani 1 d . .
N2 N 0.1033(3) -0.0172(2) 0.1381(2) 0.0311(6) Uani 1 d . .
C3 C 0.0952(4) 0.0576(3) 0.2207(2) 0.0342(7) Uani 1 d . .
C4 C -0.0204(4) -0.1631(3) -0.2228(2) 0.0329(7) Uani 1 d . .
C5 C 0.0654(4) -0.2074(3) -0.1424(2) 0.0350(7) Uani 1 d . .
C6 C 0.1365(4) -0.3182(3) -0.1444(2) 0.0438(9) Uani 1 d . .
H6 H 0.1364(4) -0.3715(3) -0.1992(2) 0.053 Uiso 1 calc R .
C7 C 0.2029(4) -0.3309(3) -0.0529(3) 0.0442(9) Uani 1 d . .
H7 H 0.2567(4) -0.3948(3) -0.0323(3) 0.053 Uiso 1 calc R .
C8 C 0.1752(4) -0.2271(3) 0.0076(2) 0.0315(7) Uani 1 d . .
C9 C 0.2186(4) -0.2084(3) 0.1091(2) 0.0325(7) Uani 1 d . .
C10 C 0.1849(4) -0.1101(3) 0.1686(2) 0.0334(7) Uani 1 d . .
C11 C 0.2295(4) -0.0924(3) 0.2737(2) 0.0446(9) Uani 1 d . .
H11 H 0.2856(4) -0.1427(3) 0.3126(2) 0.054 Uiso 1 calc R .
C12 C 0.1749(4) 0.0103(3) 0.3051(2) 0.0461(9) Uani 1 d . .
H12 H 0.1866(4) 0.0443(3) 0.3696(2) 0.055 Uiso 1 calc R .
C13 C -0.0347(4) -0.2339(3) -0.3206(2) 0.0342(7) Uani 1 d . .
C14 C 0.0885(4) -0.2526(3) -0.3727(3) 0.0484(9) Uani 1 d . .
H14 H 0.1840(4) -0.2267(3) -0.3444(3) 0.058 Uiso 1 calc R .
C15 C 0.0719(4) -0.3092(3) -0.4664(3) 0.0481(9) Uani 1 d . .
H15 H 0.1556(4) -0.3205(3) -0.5012(3) 0.058 Uiso 1 calc R .
C16 C -0.0689(4) -0.3487(3) -0.5082(2) 0.0362(7) Uani 1 d . .
C17 C -0.1922(4) -0.3358(3) -0.4551(2) 0.0427(8) Uani 1 d . .
H17 H -0.2864(4) -0.3657(3) -0.4820(2) 0.051 Uiso 1 calc R .
C18 C -0.1746(4) -0.2783(3) -0.3619(2) 0.0392(8) Uani 1 d . .
H18 H -0.2578(4) -0.2693(3) -0.3264(2) 0.047 Uiso 1 calc R .
C19 C -0.0886(4) -0.4021(3) -0.6080(3) 0.0420(8) Uani 1 d . .
N20 N -0.1038(4) -0.4415(3) -0.6878(2) 0.0578(9) Uani 1 d . .
C21 C 0.2984(4) -0.3031(3) 0.1611(2) 0.0324(7) Uani 1 d . .
C22 C 0.2220(4) -0.3632(3) 0.2235(3) 0.0483(9) Uani 1 d . .
H22 H 0.1203(4) -0.3480(3) 0.2282(3) 0.058 Uiso 1 calc R .
C23 C 0.2925(4) -0.4452(3) 0.2792(3) 0.0524(10) Uani 1 d . .
H23 H 0.2393(4) -0.4846(3) 0.3213(3) 0.063 Uiso 1 calc R .
C24 C 0.4437(4) -0.4682(3) 0.2716(3) 0.0429(8) Uani 1 d . .
C25 C 0.5198(4) -0.4132(3) 0.2060(3) 0.0518(10) Uani 1 d . .
H25 H 0.6199(4) -0.4312(3) 0.1986(3) 0.062 Uiso 1 calc R .
C26 C 0.4462(4) -0.3309(3) 0.1512(3) 0.0492(9) Uani 1 d . .
H26 H 0.4978(4) -0.2937(3) 0.1069(3) 0.059 Uiso 1 calc R .
C27 C 0.5182(4) -0.5509(4) 0.3338(3) 0.0549(10) Uani 1 d . .
C28 N 0.5737(4) -0.6144(4) 0.3841(3) 0.0810(13) Uani 1 d . .
C30 C 0.3293(5) 0.2294(4) 0.0628(3) 0.0649(12) Uani 1 d . .
C31 C 0.2491(5) 0.3272(4) 0.0334(4) 0.0705(12) Uani 1 d . .
H31 H 0.2465(5) 0.3935(4) 0.0763(4) 0.085 Uiso 1 calc R .
C32 C 0.1746(5) 0.3221(4) -0.0607(4) 0.0689(12) Uani 1 d . .
H32 H 0.1210(5) 0.3861(4) -0.0813(4) 0.083 Uiso 1 calc R .
C33 C 0.1772(5) 0.2264(4) -0.1243(4) 0.0690(12) Uani 1 d . .
H33 H 0.1268(5) 0.2253(4) -0.1878(4) 0.083 Uiso 1 calc R .
C34 C 0.2538(6) 0.1315(4) -0.0948(4) 0.0735(13) Uani 1 d . .
H34 H 0.2543(6) 0.0654(4) -0.1382(4) 0.088 Uiso 1 calc R .
C35 C 0.3311(5) 0.1328(4) -0.0004(4) 0.0675(13) Uani 1 d . .
H35 H 0.3836(5) 0.0680(4) 0.0193(4) 0.081 Uiso 1 calc R .
O36 O 0.4006(5) 0.2382(4) 0.1562(3) 0.0950(11) Uani 1 d . .
C37 C 0.4987(7) 0.1446(6) 0.1838(5) 0.101(2) Uani 1 d . .
H37A H 0.5427(7) 0.1602(6) 0.2511(5) 0.151 Uiso 1 calc R .
H37B H 0.5776(7) 0.1375(6) 0.1411(5) 0.151 Uiso 1 calc R .
H37C H 0.4409(7) 0.0737(6) 0.1775(5) 0.151 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
N2 Zn29 N2 180.0 . 2 ?
N2 Zn29 N1 89.94(10) . . ?
N2 Zn29 N1 90.06(10) 2 . ?
N2 Zn29 N1 90.06(10) . 2 ?
N2 Zn29 N1 89.94(10) 2 2 ?
N1 Zn29 N1 180.0 . 2 ?
C5 N1 C8 106.2(2) . . ?
C5 N1 Zn29 126.7(2) . . ?
C8 N1 Zn29 126.6(2) . . ?
C10 N2 C3 106.7(2) . . ?
C10 N2 Zn29 126.5(2) . . ?
C3 N2 Zn29 126.7(2) . . ?
N2 C3 C4 125.5(3) . 2 ?
N2 C3 C12 109.4(3) . . ?
C4 C3 C12 125.1(3) 2 . ?
C3 C4 C5 125.8(3) 2 . ?
C3 C4 C13 116.1(3) 2 . ?
C5 C4 C13 118.1(3) . . ?
N1 C5 C4 125.0(3) . . ?
N1 C5 C6 109.7(3) . . ?
C4 C5 C6 125.2(3) . . ?
C7 C6 C5 107.5(3) . . ?
C6 C7 C8 107.1(3) . . ?
N1 C8 C9 125.3(3) . . ?
N1 C8 C7 109.4(3) . . ?
C9 C8 C7 125.2(3) . . ?
C8 C9 C10 125.1(3) . . ?
C8 C9 C21 118.4(3) . . ?
C10 C9 C21 116.4(3) . . ?
N2 C10 C9 126.3(3) . . ?
N2 C10 C11 109.2(3) . . ?
C9 C10 C11 124.5(3) . . ?
C12 C11 C10 107.2(3) . . ?
C11 C12 C3 107.4(3) . . ?
C14 C13 C18 118.7(3) . . ?
C14 C13 C4 121.2(3) . . ?
C18 C13 C4 120.1(3) . . ?
C13 C14 C15 120.9(3) . . ?
C16 C15 C14 119.8(3) . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 C19 120.1(3) . . ?
C17 C16 C19 119.8(3) . . ?
C18 C17 C16 119.6(3) . . ?
C17 C18 C13 120.9(3) . . ?
N20 C19 C16 178.2(4) . . ?
C26 C21 C22 118.3(3) . . ?
C26 C21 C9 122.8(3) . . ?
C22 C21 C9 118.8(3) . . ?
C23 C22 C21 121.6(3) . . ?
C22 C23 C24 119.1(3) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 C27 121.4(3) . . ?
C23 C24 C27 118.6(3) . . ?
C24 C25 C26 119.5(3) . . ?
C21 C26 C25 121.2(3) . . ?
C28 C27 C24 178.1(5) . . ?
O36 C30 C35 123.6(5) . . ?
O36 C30 C31 116.1(5) . . ?
C35 C30 C31 120.3(5) . . ?
C32 C31 C30 118.1(5) . . ?
C33 C32 C31 121.7(5) . . ?
C32 C33 C34 119.8(5) . . ?
C33 C34 C35 120.5(5) . . ?
C30 C35 C34 119.5(5) . . ?
C30 O36 C37 116.9(5) . . ?
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 N2 2.028(2) . ?
Zn29 N2 2.028(2) 2 ?
Zn29 N1 2.044(3) . ?
Zn29 N1 2.044(3) 2 ?
N1 C5 1.371(4) . ?
N1 C8 1.378(4) . ?
N2 C10 1.370(4) . ?
N2 C3 1.374(4) . ?
C3 C4 1.396(4) 2 ?
C3 C12 1.434(4) . ?
C4 C3 1.396(4) 2 ?
C4 C5 1.399(4) . ?
C4 C13 1.500(4) . ?
C5 C6 1.436(4) . ?
C6 C7 1.341(5) . ?
C7 C8 1.442(4) . ?
C8 C9 1.395(4) . ?
C9 C10 1.398(4) . ?
C9 C21 1.496(4) . ?
C10 C11 1.443(4) . ?
C11 C12 1.345(5) . ?
C13 C14 1.380(5) . ?
C13 C18 1.386(5) . ?
C14 C15 1.381(5) . ?
C15 C16 1.377(5) . ?
C16 C17 1.382(5) . ?
C16 C19 1.442(4) . ?
C17 C18 1.378(4) . ?
C19 N20 1.138(4) . ?
C21 C26 1.373(5) . ?
C21 C22 1.378(5) . ?
C22 C23 1.376(5) . ?
C23 C24 1.385(5) . ?
C24 C25 1.376(5) . ?
C24 C27 1.446(5) . ?
C25 C26 1.384(5) . ?
C27 C28 1.127(5) . ?
C30 O36 1.354(6) . ?
C30 C35 1.359(7) . ?
C30 C31 1.407(6) . ?
C31 C32 1.374(7) . ?
C32 C33 1.354(7) . ?
C33 C34 1.362(7) . ?
C34 C35 1.389(7) . ?
O36 C37 1.444(6) . ?
