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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/4/50/21/4502134.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_4502134
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         'C20 H12.89 Cd0.56 Cl N4'
_chemical_formula_sum            'C20 H12.89 Cd0.56 Cl N4'
_chemical_formula_weight         407.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n 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            8
_cell_length_a                   15.2583(3)
_cell_length_b                   14.7895(3)
_cell_length_c                   15.5834(5)
_cell_measurement_reflns_used    4549
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.67
_cell_volume                     3516.59(15)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27680
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.8789
_exptl_absorpt_correction_T_min  0.8431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1634.3
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.785
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0999P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                2225
_reflns_number_total             4174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1011007_si_001.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P nna'
_cod_database_code               4502134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.7500 0.5000 0.87436(4) 0.0310(2) Uani 1 2 d S
Cl Cl 0.86365(10) 0.37069(9) 0.87320(10) 0.0448(4) Uani 1 1 d .
C1 C 0.3797(4) 0.6593(4) 0.6214(3) 0.0369(13) Uani 1 1 d .
C2 C 0.4731(4) 0.6777(4) 0.6169(4) 0.0432(14) Uani 1 1 d .
H2 H 0.4997 0.7349 0.6078 0.052 Uiso 1 1 calc R
C3 C 0.5144(4) 0.5994(4) 0.6279(4) 0.0460(15) Uani 1 1 d .
H3 H 0.5761 0.5914 0.6299 0.055 Uiso 1 1 calc R
C4 C 0.4499(4) 0.5284(4) 0.6364(4) 0.0381(13) Uani 1 1 d .
C5 C 0.4676(4) 0.4363(4) 0.6447(3) 0.0375(13) Uani 1 1 d .
C6 C 0.4065(4) 0.3663(4) 0.6399(3) 0.0390(13) Uani 1 1 d .
C7 C 0.4214(4) 0.2702(4) 0.6435(4) 0.0482(16) Uani 1 1 d .
H7 H 0.4765 0.2418 0.6524 0.058 Uiso 1 1 calc R
C8 C 0.3456(4) 0.2280(4) 0.6323(4) 0.0482(15) Uani 1 1 d .
H8 H 0.3378 0.1643 0.6295 0.058 Uiso 1 1 calc R
C9 C 0.2771(4) 0.2944(4) 0.6250(3) 0.0365(12) Uani 1 1 d .
C10 C 0.1885(4) 0.2768(3) 0.6172(3) 0.0368(13) Uani 1 1 d .
N11 N 0.3689(3) 0.5675(3) 0.6321(3) 0.0349(10) Uani 1 1 d .
H11 H 0.3208 0.5339 0.6405 0.042 Uiso 0.89 1 d P
N12 N 0.3154(3) 0.3788(3) 0.6305(3) 0.0330(10) Uani 1 1 d .
C13 C 0.5598(4) 0.4094(4) 0.6618(4) 0.0433(14) Uani 1 1 d .
C14 C 0.5997(4) 0.4410(3) 0.7378(4) 0.0377(13) Uani 1 1 d .
H14 H 0.5664 0.4778 0.7757 0.045 Uiso 1 1 calc R
N15 N 0.6821(3) 0.4213(3) 0.7583(3) 0.0396(11) Uani 1 1 d .
C16 C 0.7286(4) 0.3676(4) 0.7055(5) 0.0580(19) Uani 1 1 d .
H16 H 0.7861 0.3502 0.7220 0.070 Uiso 1 1 calc R
C17 C 0.6966(5) 0.3377(5) 0.6305(5) 0.080(3) Uani 1 1 d .
H17 H 0.7326 0.3031 0.5931 0.096 Uiso 1 1 calc R
C18 C 0.6098(5) 0.3578(5) 0.6072(5) 0.073(2) Uani 1 1 d .
H18 H 0.5861 0.3361 0.5547 0.087 Uiso 1 1 calc R
C19 C 0.1621(4) 0.1818(3) 0.5967(3) 0.0367(13) Uani 1 1 d .
C20 C 0.1917(4) 0.1452(3) 0.5196(3) 0.0359(12) Uani 1 1 d .
H20 H 0.2292 0.1809 0.4846 0.043 Uiso 1 1 calc R
N21 N 0.1703(3) 0.0630(3) 0.4925(3) 0.0367(11) Uani 1 1 d .
C22 C 0.1192(4) 0.0117(3) 0.5421(4) 0.0434(14) Uani 1 1 d .
H22 H 0.1025 -0.0467 0.5226 0.052 Uiso 1 1 calc R
C23 C 0.0903(5) 0.0409(4) 0.6204(4) 0.0543(17) Uani 1 1 d .
H23 H 0.0563 0.0020 0.6556 0.065 Uiso 1 1 calc R
C24 C 0.1106(5) 0.1267(4) 0.6482(4) 0.0512(17) Uani 1 1 d .
H24 H 0.0896 0.1479 0.7019 0.061 Uiso 1 1 calc R
Cd2 Cd 0.2500 0.5000 0.5933(4) 0.0306(10) Uani 0.11 2 d SP
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'
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
N15 Cd1 N15 81.5(2) 2_665 .
N15 Cd1 N21 172.89(13) 2_665 8_666
N15 Cd1 N21 99.91(15) . 8_666
N15 Cd1 N21 99.90(15) 2_665 7_666
N15 Cd1 N21 172.89(13) . 7_666
N21 Cd1 N21 79.5(2) 8_666 7_666
N15 Cd1 Cl 85.69(11) 2_665 2_665
N15 Cd1 Cl 93.70(11) . 2_665
N21 Cd1 Cl 87.26(10) 8_666 2_665
N21 Cd1 Cl 93.36(10) 7_666 2_665
N15 Cd1 Cl 93.70(11) 2_665 .
N15 Cd1 Cl 85.69(11) . .
N21 Cd1 Cl 93.36(10) 8_666 .
N21 Cd1 Cl 87.26(10) 7_666 .
Cl Cd1 Cl 179.20(7) 2_665 .
N11 C1 C10 125.4(5) . 2_565
N11 C1 C2 107.9(5) . .
C10 C1 C2 126.7(5) 2_565 .
C3 C2 C1 107.2(5) . .
C3 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
C2 C3 C4 108.8(5) . .
C2 C3 H3 125.6 . .
C4 C3 H3 125.6 . .
N11 C4 C5 126.4(5) . .
N11 C4 C3 107.7(5) . .
C5 C4 C3 125.9(5) . .
C4 C5 C6 126.2(5) . .
C4 C5 C13 117.5(5) . .
C6 C5 C13 116.3(5) . .
C5 C6 N12 124.5(5) . .
C5 C6 C7 128.6(6) . .
N12 C6 C7 106.9(5) . .
C8 C7 C6 108.7(5) . .
C8 C7 H7 125.6 . .
C6 C7 H7 125.6 . .
C7 C8 C9 108.8(5) . .
C7 C8 H8 125.6 . .
C9 C8 H8 125.6 . .
N12 C9 C10 126.2(5) . .
N12 C9 C8 107.7(5) . .
C10 C9 C8 126.1(5) . .
C9 C10 C1 126.3(5) . 2_565
C9 C10 C19 117.3(5) . .
C1 C10 C19 116.2(5) 2_565 .
C4 N11 C1 108.3(5) . .
C4 N11 Cd2 125.3(4) . .
C1 N11 Cd2 121.6(4) . .
C4 N11 H11 119.9 . .
C1 N11 H11 131.5 . .
C9 N12 C6 107.7(4) . .
C9 N12 Cd2 123.0(4) . .
C6 N12 Cd2 126.9(3) . .
C18 C13 C14 117.6(6) . .
C18 C13 C5 124.3(5) . .
C14 C13 C5 118.1(5) . .
N15 C14 C13 122.5(5) . .
N15 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
C14 N15 C16 118.7(5) . .
C14 N15 Cd1 119.1(3) . .
C16 N15 Cd1 121.5(4) . .
C17 C16 N15 122.4(6) . .
C17 C16 H16 118.8 . .
N15 C16 H16 118.8 . .
C16 C17 C18 119.9(6) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C13 C18 C17 118.8(6) . .
C13 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C24 C19 C20 117.0(5) . .
C24 C19 C10 125.5(5) . .
C20 C19 C10 117.4(5) . .
N21 C20 C19 123.3(5) . .
N21 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
C20 N21 C22 118.7(5) . .
C20 N21 Cd1 118.4(3) . 7_655
C22 N21 Cd1 121.4(3) . 7_655
N21 C22 C23 121.7(5) . .
N21 C22 H22 119.1 . .
C23 C22 H22 119.1 . .
C22 C23 C24 120.0(5) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C19 119.1(5) . .
C23 C24 H24 120.4 . .
C19 C24 H24 120.4 . .
N12 Cd2 N12 148.5(4) . 2_565
N12 Cd2 N11 85.91(18) . 2_565
N12 Cd2 N11 85.38(17) 2_565 2_565
N12 Cd2 N11 85.38(17) . .
N12 Cd2 N11 85.91(18) 2_565 .
N11 Cd2 N11 147.5(4) 2_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N15 2.387(5) 2_665
Cd1 N15 2.387(5) .
Cd1 N21 2.395(4) 8_666
Cd1 N21 2.395(4) 7_666
Cd1 Cl 2.5816(13) 2_665
Cd1 Cl 2.5816(13) .
C1 N11 1.378(7) .
C1 C10 1.408(8) 2_565
C1 C2 1.452(8) .
C2 C3 1.330(8) .
C2 H2 0.9500 .
C3 C4 1.444(8) .
C3 H3 0.9500 .
C4 N11 1.367(7) .
C4 C5 1.394(8) .
C5 C6 1.396(8) .
C5 C13 1.487(8) .
C6 N12 1.409(7) .
C6 C7 1.440(8) .
C7 C8 1.326(8) .
C7 H7 0.9500 .
C8 C9 1.438(8) .
C8 H8 0.9500 .
C9 N12 1.381(7) .
C9 C10 1.383(8) .
C10 C1 1.408(8) 2_565
C10 C19 1.496(7) .
N11 Cd2 2.157(5) .
N11 H11 0.8958 .
N12 Cd2 2.132(4) .
C13 C18 1.374(9) .
C13 C14 1.411(8) .
C14 N15 1.330(7) .
C14 H14 0.9500 .
N15 C16 1.346(7) .
C16 C17 1.342(9) .
C16 H16 0.9500 .
C17 C18 1.405(10) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.387(8) .
C19 C20 1.394(7) .
C20 N21 1.329(6) .
C20 H20 0.9500 .
N21 C22 1.335(7) .
N21 Cd1 2.395(4) 7_655
C22 C23 1.366(8) .
C22 H22 0.9500 .
C23 C24 1.376(8) .
C23 H23 0.9500 .
C24 H24 0.9500 .
Cd2 N12 2.132(4) 2_565
Cd2 N11 2.157(5) 2_565
