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#$Date: 2016-03-24 02:02:04 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179552 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/21/4502135.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_4502135
loop_
_publ_author_name
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Supramolecular Crystal Chemistry of Tetra(3-pyridyl)porphyrin. 2. Two-
 and Three-Dimensional Coordination Networks with Cobalt and Cadmium Ions
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5001
_journal_paper_doi               10.1021/cg1011007
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C41 H24 Cd2 Cl2 N8 O'
_chemical_formula_sum            'C41 H24 Cd2 Cl2 N8 O'
_chemical_formula_weight         940.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   26.0670(2)
_cell_length_b                   21.1688(6)
_cell_length_c                   7.6354(7)
_cell_measurement_reflns_used    5483
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.78
_cell_volume                     4213.3(4)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ and ω 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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18214
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.8433
_exptl_absorpt_correction_T_min  0.7192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+2.3375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                3799
_reflns_number_total             5129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1011007_si_001.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P nma'
_cod_database_code               4502135
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.230877(13) 0.2500 0.36053(4) 0.02543(12) Uani 1 2 d S
Cl1 Cl 0.16576(5) 0.2500 0.09123(16) 0.0331(3) Uani 1 2 d S
Cl2 Cl 0.29097(5) 0.2500 0.62659(15) 0.0329(3) Uani 1 2 d S
Cd2 Cd -0.001742(19) -0.02715(2) 0.03996(6) 0.02827(15) Uani 0.50 1 d P
C1 C -0.10321(14) -0.02593(16) -0.1906(4) 0.0284(8) Uani 1 1 d .
C2 C -0.15789(14) -0.01597(17) -0.1721(5) 0.0316(8) Uani 1 1 d .
H2 H -0.1838 -0.0316 -0.2481 0.038 Uiso 1 1 calc R
C3 C -0.16543(13) 0.01959(17) -0.0273(5) 0.0303(8) Uani 1 1 d .
H3 H -0.1975 0.0337 0.0169 0.036 Uiso 1 1 calc R
C4 C -0.11600(14) 0.03215(16) 0.0472(4) 0.0273(7) Uani 1 1 d .
C5 C -0.10621(14) 0.06670(16) 0.2032(4) 0.0290(8) Uani 1 1 d .
C6 C -0.05813(14) 0.07540(17) 0.2860(5) 0.0309(8) Uani 1 1 d .
C7 C -0.04860(15) 0.11725(19) 0.4328(5) 0.0400(9) Uani 1 1 d .
H7 H -0.0735 0.1416 0.4937 0.048 Uiso 1 1 calc R
C8 C 0.00220(14) 0.11516(19) 0.4668(5) 0.0368(9) Uani 1 1 d .
H8 H 0.0196 0.1377 0.5564 0.044 Uiso 1 1 calc R
C9 C 0.02510(14) 0.07263(16) 0.3427(4) 0.0291(8) Uani 1 1 d .
C10 C 0.07842(14) 0.06076(16) 0.3234(4) 0.0281(8) Uani 1 1 d .
N11 N -0.07915(11) 0.00422(14) -0.0536(4) 0.0288(6) Uani 1 1 d .
N12 N -0.01265(11) 0.04848(14) 0.2374(4) 0.0277(6) Uani 1 1 d .
C13 C -0.15116(14) 0.09628(16) 0.2912(4) 0.0297(8) Uani 1 1 d .
C14 C -0.18128(13) 0.14140(16) 0.2094(4) 0.0285(8) Uani 1 1 d .
H14 H -0.1733 0.1524 0.0919 0.034 Uiso 1 1 calc R
N15 N -0.22105(12) 0.17039(14) 0.2861(4) 0.0311(7) Uani 1 1 d .
C16 C -0.23200(16) 0.1545(2) 0.4533(5) 0.0449(10) Uani 1 1 d .
H16 H -0.2602 0.1745 0.5095 0.054 Uiso 1 1 calc R
C17 C -0.20415(18) 0.1105(2) 0.5461(5) 0.0518(12) Uani 1 1 d .
H17 H -0.2127 0.1006 0.6639 0.062 Uiso 1 1 calc R
C18 C -0.16325(15) 0.0808(2) 0.4638(5) 0.0406(10) Uani 1 1 d .
H18 H -0.1436 0.0500 0.5248 0.049 Uiso 1 1 calc R
C19 C 0.11237(14) 0.09380(16) 0.4518(4) 0.0277(8) Uani 1 1 d .
C20 C 0.14711(14) 0.13822(16) 0.3899(4) 0.0293(8) Uani 1 1 d .
H20 H 0.1487 0.1453 0.2671 0.035 Uiso 1 1 calc R
N21 N 0.17857(12) 0.17164(13) 0.4931(4) 0.0300(7) Uani 1 1 d .
C22 C 0.17552(16) 0.16216(18) 0.6665(5) 0.0361(9) Uani 1 1 d .
H22 H 0.1977 0.1854 0.7415 0.043 Uiso 1 1 calc R
C23 C 0.14145(15) 0.12000(17) 0.7400(5) 0.0360(9) Uani 1 1 d .
H23 H 0.1400 0.1148 0.8635 0.043 Uiso 1 1 calc R
C24 C 0.10942(12) 0.08529(14) 0.6326(4) 0.0317(8) Uani 1 1 d .
H24 H 0.0857 0.0560 0.6812 0.038 Uiso 1 1 calc R
O25 O -0.01151(12) -0.13172(14) 0.1106(4) 0.0512(16) Uani 0.50 1 d PR
C26 C -0.02469(12) -0.17650(14) 0.0214(4) 0.087(4) Uani 0.50 1 d PR
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'
Cd Cd -0.8075 1.2024 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N21 Cd1 N21 88.66(14) 8_565 .
N21 Cd1 N15 176.23(10) 8_565 6_656
N21 Cd1 N15 90.46(10) . 6_656
N21 Cd1 N15 90.46(10) 8_565 3
N21 Cd1 N15 176.23(10) . 3
N15 Cd1 N15 90.18(15) 6_656 3
N21 Cd1 Cl2 90.75(7) 8_565 .
N21 Cd1 Cl2 90.75(7) . .
N15 Cd1 Cl2 92.92(7) 6_656 .
N15 Cd1 Cl2 92.92(7) 3 .
N21 Cd1 Cl1 87.89(7) 8_565 .
N21 Cd1 Cl1 87.88(7) . .
N15 Cd1 Cl1 88.42(7) 6_656 .
N15 Cd1 Cl1 88.42(7) 3 .
Cl2 Cd1 Cl1 178.10(4) . .
Cd2 Cd2 N11 75.95(9) 5 5
Cd2 Cd2 N12 73.64(9) 5 5
N11 Cd2 N12 85.77(10) 5 5
Cd2 Cd2 N12 71.98(8) 5 .
N11 Cd2 N12 86.00(11) 5 .
N12 Cd2 N12 145.62(5) 5 .
Cd2 Cd2 N11 69.67(9) 5 .
N11 Cd2 N11 145.62(5) 5 .
N12 Cd2 N11 84.68(10) 5 .
N12 Cd2 N11 83.53(10) . .
Cd2 Cd2 O25 165.60(9) 5 .
N11 Cd2 O25 108.25(11) 5 .
N12 Cd2 O25 92.72(11) 5 .
N12 Cd2 O25 121.53(10) . .
N11 Cd2 O25 105.14(11) . .
N11 C1 C10 125.4(3) . 5
N11 C1 C2 107.9(3) . .
C10 C1 C2 126.7(3) 5 .
C3 C2 C1 107.7(3) . .
C3 C2 H2 126.2 . .
C1 C2 H2 126.2 . .
C2 C3 C4 107.3(3) . .
C2 C3 H3 126.4 . .
C4 C3 H3 126.4 . .
N11 C4 C5 124.7(3) . .
N11 C4 C3 109.2(3) . .
C5 C4 C3 126.1(3) . .
C6 C5 C4 126.9(3) . .
C6 C5 C13 116.1(3) . .
C4 C5 C13 117.0(3) . .
N12 C6 C5 126.3(3) . .
N12 C6 C7 108.4(3) . .
C5 C6 C7 125.2(3) . .
C8 C7 C6 107.2(3) . .
C8 C7 H7 126.4 . .
C6 C7 H7 126.4 . .
C7 C8 C9 107.5(3) . .
C7 C8 H8 126.2 . .
C9 C8 H8 126.2 . .
N12 C9 C10 125.2(3) . .
N12 C9 C8 108.8(3) . .
C10 C9 C8 125.9(3) . .
C1 C10 C9 128.0(3) 5 .
C1 C10 C19 116.4(3) 5 .
C9 C10 C19 115.4(3) . .
C1 N11 C4 108.0(3) . .
C1 N11 Cd2 125.7(2) . 5
C4 N11 Cd2 124.1(2) . 5
C1 N11 Cd2 121.0(2) . .
C4 N11 Cd2 125.6(2) . .
C9 N12 C6 107.9(3) . .
C9 N12 Cd2 121.3(2) . 5
C6 N12 Cd2 119.7(2) . 5
C9 N12 Cd2 125.2(2) . .
C6 N12 Cd2 126.7(2) . .
C14 C13 C18 117.4(3) . .
C14 C13 C5 122.2(3) . .
C18 C13 C5 120.4(3) . .
N15 C14 C13 123.9(3) . .
N15 C14 H14 118.1 . .
C13 C14 H14 118.1 . .
C14 N15 C16 117.5(3) . .
C14 N15 Cd1 121.8(2) . 6_556
C16 N15 Cd1 120.7(2) . 6_556
N15 C16 C17 122.9(4) . .
N15 C16 H16 118.5 . .
C17 C16 H16 118.5 . .
C16 C17 C18 118.6(4) . .
C16 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
C17 C18 C13 119.7(4) . .
C17 C18 H18 120.2 . .
C13 C18 H18 120.2 . .
C20 C19 C24 117.4(3) . .
C20 C19 C10 118.7(3) . .
C24 C19 C10 123.8(3) . .
N21 C20 C19 123.8(3) . .
N21 C20 H20 118.1 . .
C19 C20 H20 118.1 . .
C22 N21 C20 117.7(3) . .
C22 N21 Cd1 124.0(2) . .
C20 N21 Cd1 118.0(2) . .
N21 C22 C23 122.5(3) . .
N21 C22 H22 118.8 . .
C23 C22 H22 118.8 . .
C22 C23 C24 119.5(3) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C23 C24 C19 119.1(3) . .
C23 C24 H24 120.5 . .
C19 C24 H24 120.5 . .
C26 O25 Cd2 130.68(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N21 2.374(3) 8_565
Cd1 N21 2.374(3) .
Cd1 N15 2.380(3) 6_656
Cd1 N15 2.380(3) 3
Cd1 Cl2 2.5653(12) .
Cd1 Cl1 2.6663(12) .
Cd2 N11 2.166(3) 5
Cd2 N12 2.198(3) 5
Cd2 N12 2.217(3) .
Cd2 N11 2.241(3) .
Cd2 O25 2.293(3) .
C1 N11 1.376(4) .
C1 C10 1.411(5) 5
C1 C2 1.448(5) .
C2 C3 1.352(5) .
C2 H2 0.9500 .
C3 C4 1.433(5) .
C3 H3 0.9500 .
C4 N11 1.365(4) .
C4 C5 1.421(5) .
C5 C6 1.416(5) .
C5 C13 1.489(5) .
C6 N12 1.367(4) .
C6 C7 1.450(5) .
C7 C8 1.350(5) .
C7 H7 0.9500 .
C8 C9 1.437(5) .
C8 H8 0.9500 .
C9 N12 1.370(4) .
C9 C10 1.420(5) .
C10 C1 1.411(5) 5
C10 C19 1.494(5) .
N11 Cd2 2.166(3) 5
N12 Cd2 2.198(3) 5
C13 C14 1.385(5) .
C13 C18 1.394(5) .
C14 N15 1.339(4) .
C14 H14 0.9500 .
N15 C16 1.351(5) .
N15 Cd1 2.380(3) 6_556
C16 C17 1.377(6) .
C16 H16 0.9500 .
C17 C18 1.388(5) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.389(5) .
C19 C24 1.394(4) .
C20 N21 1.339(4) .
C20 H20 0.9500 .
N21 C22 1.342(4) .
C22 C23 1.379(5) .
C22 H22 0.9500 .
C23 C24 1.382(5) .
C23 H23 0.9500 .
C24 H24 0.9500 .
O25 C26 1.2166 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.964 0.250 -0.045 200 26 ' '
2 0.464 0.250 -0.033 200 26 ' '
3 0.036 0.750 -0.006 200 26 ' '
4 0.536 0.750 -0.010 200 26 ' '
5 0.273 0.524 0.184 9 1 ' '
6 0.273 0.976 0.183 9 1 ' '
7 0.773 0.524 0.316 9 1 ' '
8 0.773 0.976 0.316 9 1 ' '
9 0.227 0.024 0.684 9 1 ' '
10 0.227 0.476 0.683 9 1 ' '
11 0.727 0.024 0.816 9 1 ' '
12 0.727 0.476 0.816 9 1 ' '
