#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/73/1507392.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_1507392
loop_
_publ_author_name
'Teo, Tang-Lin'
'Vetrichelvan, Muthalagu'
'Lai, Yee-Hing'
_publ_section_title
;
 Infinite three-dimensional polymeric metalloporphyrin network via
 six-coordinate Zn(II) and two axial oxygen donors.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              4207
_journal_page_last               4210
_journal_paper_doi               10.1021/ol035665v
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C36 H28 N4 O2 Zn'
_chemical_formula_weight         613.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.812(3)
_cell_length_b                   22.812(3)
_cell_length_c                   11.423(3)
_cell_measurement_reflns_used    1115
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      18.15
_cell_measurement_theta_min      2.53
_cell_volume                     5944.4(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1324
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16293
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.9184
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+4.4753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                1719
_reflns_number_total             2613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol035665vsi20030901_125441.cif
_cod_data_source_block           3052
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5944.3(18)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               1507392
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 1.0000 0.0000 0.0000 0.0336(2) Uani 1 2 d S
O1 O 0.81809(14) 0.23729(13) 0.0879(3) 0.0448(8) Uani 1 1 d .
N1 N 1.00918(14) -0.07049(14) 0.1115(3) 0.0320(8) Uani 1 1 d .
N2 N 0.91223(15) 0.00321(14) 0.0320(3) 0.0329(8) Uani 1 1 d .
C1 C 1.05959(19) -0.10001(18) 0.1390(4) 0.0346(10) Uani 1 1 d .
C2 C 1.0459(2) -0.1470(2) 0.2185(4) 0.0468(12) Uani 1 1 d .
H2A H 1.0726 -0.1740 0.2506 0.056 Uiso 1 1 calc R
C3 C 0.9882(2) -0.1451(2) 0.2382(4) 0.0474(12) Uani 1 1 d .
H3A H 0.9668 -0.1704 0.2870 0.057 Uiso 1 1 calc R
C4 C 0.9648(2) -0.09727(19) 0.1714(4) 0.0382(11) Uani 1 1 d .
C5 C 0.9064(2) -0.07860(19) 0.1701(4) 0.0400(11) Uani 1 1 d .
H5A H 0.8803 -0.1002 0.2169 0.048 Uiso 1 1 calc R
C6 C 0.88233(19) -0.03221(19) 0.1081(4) 0.0381(11) Uani 1 1 d .
C7 C 0.8221(2) -0.01404(19) 0.1138(4) 0.0422(11) Uani 1 1 d .
H7A H 0.7927 -0.0305 0.1612 0.051 Uiso 1 1 calc R
C8 C 0.81565(19) 0.03089(19) 0.0386(4) 0.0391(11) Uani 1 1 d .
H8A H 0.7806 0.0511 0.0226 0.047 Uiso 1 1 calc R
C9 C 0.87219(18) 0.04245(18) -0.0132(3) 0.0325(10) Uani 1 1 d .
C10 C 0.88444(19) 0.08652(18) -0.0951(3) 0.0347(10) Uani 1 1 d .
C11 C 0.83380(19) 0.12176(18) -0.1387(4) 0.0367(11) Uani 1 1 d .
C12 C 0.8104(2) 0.1106(2) -0.2488(4) 0.0430(11) Uani 1 1 d .
H12A H 0.8283 0.0824 -0.2971 0.052 Uiso 1 1 calc R
C13 C 0.7614(2) 0.1399(2) -0.2888(4) 0.0467(12) Uani 1 1 d .
H13A H 0.7465 0.1321 -0.3639 0.056 Uiso 1 1 calc R
C14 C 0.7347(2) 0.1805(2) -0.2184(4) 0.0445(12) Uani 1 1 d .
H14A H 0.7006 0.1997 -0.2445 0.053 Uiso 1 1 calc R
C15 C 0.7575(2) 0.19342(19) -0.1084(4) 0.0426(11) Uani 1 1 d .
H15A H 0.7390 0.2214 -0.0607 0.051 Uiso 1 1 calc R
C16 C 0.80772(19) 0.16488(19) -0.0691(4) 0.0360(11) Uani 1 1 d .
C17 C 0.8337(2) 0.1800(2) 0.0500(4) 0.0455(12) Uani 1 1 d .
H17A H 0.8201 0.1513 0.1078 0.055 Uiso 1 1 calc R
H17B H 0.8765 0.1771 0.0456 0.055 Uiso 1 1 calc R
C18 C 0.8523(2) 0.2817(2) 0.0335(5) 0.0585(14) Uani 1 1 d .
H18A H 0.8401 0.3199 0.0621 0.088 Uiso 1 1 calc R
H18B H 0.8469 0.2800 -0.0506 0.088 Uiso 1 1 calc R
H18C H 0.8934 0.2757 0.0520 0.088 Uiso 1 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'
O O 0.0106 0.0060 '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'
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
N2 Zn1 N2 180.00(3) 9_755 .
N2 Zn1 N1 90.99(13) 9_755 9_755
N2 Zn1 N1 89.01(13) . 9_755
N2 Zn1 N1 89.01(13) 9_755 .
N2 Zn1 N1 90.99(13) . .
N1 Zn1 N1 180.0(3) 9_755 .
N2 Zn1 O1 87.58(12) 9_755 4_554
N2 Zn1 O1 92.42(12) . 4_554
N1 Zn1 O1 90.89(12) 9_755 4_554
N1 Zn1 O1 89.11(12) . 4_554
N2 Zn1 O1 92.42(12) 9_755 12_756
N2 Zn1 O1 87.58(12) . 12_756
N1 Zn1 O1 89.11(12) 9_755 12_756
N1 Zn1 O1 90.89(12) . 12_756
O1 Zn1 O1 180.00(15) 4_554 12_756
C18 O1 C17 112.6(4) . .
C18 O1 Zn1 126.7(3) . 3_545
C17 O1 Zn1 120.1(3) . 3_545
C4 N1 C1 106.7(3) . .
C4 N1 Zn1 125.7(3) . .
C1 N1 Zn1 127.6(3) . .
C6 N2 C9 106.9(3) . .
C6 N2 Zn1 125.6(3) . .
C9 N2 Zn1 127.4(3) . .
N1 C1 C10 124.9(4) . 9_755
N1 C1 C2 109.2(4) . .
C10 C1 C2 125.8(4) 9_755 .
C3 C2 C1 107.2(4) . .
C2 C3 C4 107.6(4) . .
N1 C4 C5 124.3(4) . .
N1 C4 C3 109.3(4) . .
C5 C4 C3 126.3(4) . .
C6 C5 C4 128.0(4) . .
N2 C6 C5 125.3(4) . .
N2 C6 C7 109.6(4) . .
C5 C6 C7 125.2(4) . .
C8 C7 C6 107.2(4) . .
C7 C8 C9 107.7(4) . .
N2 C9 C10 125.7(4) . .
N2 C9 C8 108.7(4) . .
C10 C9 C8 125.7(4) . .
C9 C10 C1 125.2(4) . 9_755
C9 C10 C11 117.1(4) . .
C1 C10 C11 117.7(4) 9_755 .
C12 C11 C16 118.7(4) . .
C12 C11 C10 120.1(4) . .
C16 C11 C10 121.2(4) . .
C13 C12 C11 121.5(4) . .
C14 C13 C12 119.6(4) . .
C13 C14 C15 120.5(4) . .
C14 C15 C16 120.0(4) . .
C15 C16 C11 119.7(4) . .
C15 C16 C17 120.2(4) . .
C11 C16 C17 120.1(4) . .
O1 C17 C16 112.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.037(3) 9_755
Zn1 N2 2.037(3) .
Zn1 N1 2.062(3) 9_755
Zn1 N1 2.062(3) .
Zn1 O1 2.434(3) 4_554
Zn1 O1 2.434(3) 12_756
O1 C18 1.423(5) .
O1 C17 1.423(5) .
O1 Zn1 2.434(3) 3_545
N1 C4 1.366(5) .
N1 C1 1.369(5) .
N2 C6 1.369(5) .
N2 C9 1.379(5) .
C1 C10 1.406(6) 9_755
C1 C2 1.439(6) .
C2 C3 1.337(6) .
C3 C4 1.433(6) .
C4 C5 1.399(6) .
C5 C6 1.386(6) .
C6 C7 1.437(6) .
C7 C8 1.346(6) .
C8 C9 1.443(6) .
C9 C10 1.401(6) .
C10 C1 1.406(6) 9_755
C10 C11 1.493(6) .
C11 C12 1.390(6) .
C11 C16 1.398(6) .
C12 C13 1.380(6) .
C13 C14 1.369(6) .
C14 C15 1.392(6) .
C15 C16 1.393(6) .
C16 C17 1.523(6) .
