#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:02:04 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179552 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/21/4502132.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_4502132
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         'C40 H24 Co N8'
_chemical_formula_sum            'C40 H24 Co N8'
_chemical_formula_weight         675.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 109.9656(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5703(5)
_cell_length_b                   9.8865(4)
_cell_length_c                   13.9700(9)
_cell_measurement_reflns_used    3375
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.58
_cell_volume                     1501.98(13)
_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    SIR97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.5 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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11167
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0645
_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)+(0.0312P)²+4.3666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                2462
_reflns_number_total             3110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1011007_si_001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4502132
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co Co 0.0000 0.0000 0.5000 0.01741(19) Uani 1 2 d S
C1 C 0.0579(3) 0.1098(3) 0.7145(3) 0.0167(7) Uani 1 1 d .
C2 C 0.1555(3) 0.1725(4) 0.7969(3) 0.0194(8) Uani 1 1 d .
H2 H 0.1541 0.1937 0.8628 0.023 Uiso 1 1 calc R
C3 C 0.2487(3) 0.1951(4) 0.7616(3) 0.0196(8) Uani 1 1 d .
H3 H 0.3247 0.2381 0.7974 0.024 Uiso 1 1 calc R
C4 C 0.2118(3) 0.1419(3) 0.6596(3) 0.0165(7) Uani 1 1 d .
C5 C 0.2873(3) 0.1427(3) 0.6001(3) 0.0166(7) Uani 1 1 d .
C6 C 0.2545(3) 0.0800(3) 0.5044(3) 0.0163(7) Uani 1 1 d .
C7 C 0.3394(3) 0.0608(3) 0.4508(3) 0.0180(7) Uani 1 1 d .
H7 H 0.4229 0.0888 0.4726 0.022 Uiso 1 1 calc R
C8 C 0.2777(3) -0.0050(4) 0.3635(3) 0.0185(7) Uani 1 1 d .
H8 H 0.3097 -0.0335 0.3126 0.022 Uiso 1 1 calc R
C9 C 0.1537(3) -0.0233(3) 0.3627(2) 0.0152(7) Uani 1 1 d .
C10 C 0.0599(3) -0.0821(3) 0.2816(3) 0.0163(7) Uani 1 1 d .
N11 N 0.0947(3) 0.0897(3) 0.6320(2) 0.0158(6) Uani 1 1 d .
N12 N 0.1416(2) 0.0250(3) 0.4512(2) 0.0150(6) Uani 1 1 d .
C13 C 0.4071(3) 0.2154(3) 0.6376(3) 0.0186(7) Uani 1 1 d .
C14 C 0.4998(3) 0.1845(4) 0.7292(3) 0.0230(8) Uani 1 1 d .
H14 H 0.4870 0.1130 0.7699 0.028 Uiso 1 1 calc R
N15 N 0.6087(3) 0.2538(4) 0.7624(3) 0.0375(9) Uani 1 1 d .
C16 C 0.6245(4) 0.3552(4) 0.7010(3) 0.0322(10) Uani 1 1 d .
H16 H 0.6998 0.4040 0.7229 0.039 Uiso 1 1 calc R
C17 C 0.5386(3) 0.3896(4) 0.6108(3) 0.0234(8) Uani 1 1 d .
H17 H 0.5534 0.4602 0.5702 0.028 Uiso 1 1 calc R
C18 C 0.4316(3) 0.3210(4) 0.5802(3) 0.0229(8) Uani 1 1 d .
H18 H 0.3705 0.3449 0.5174 0.027 Uiso 1 1 calc R
C19 C 0.0856(3) -0.1198(4) 0.1881(3) 0.0181(7) Uani 1 1 d .
C20 C 0.0668(3) -0.2521(4) 0.1507(3) 0.0194(8) Uani 1 1 d .
H20 H 0.0420 -0.3174 0.1898 0.023 Uiso 1 1 calc R
N21 N 0.0807(3) -0.2939(3) 0.0651(2) 0.0202(7) Uani 1 1 d .
C22 C 0.1209(3) -0.2024(4) 0.0130(3) 0.0223(8) Uani 1 1 d .
H22 H 0.1322 -0.2301 -0.0483 0.027 Uiso 1 1 calc R
C23 C 0.1468(3) -0.0699(4) 0.0442(3) 0.0248(8) Uani 1 1 d .
H23 H 0.1778 -0.0091 0.0062 0.030 Uiso 1 1 calc R
C24 C 0.1268(3) -0.0265(4) 0.1323(3) 0.0221(8) Uani 1 1 d .
H24 H 0.1410 0.0650 0.1538 0.027 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'
Co Co 0.3494 0.9721 '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
N12 Co N12 180.0 . 3_556
N12 Co N11 89.72(11) . 3_556
N12 Co N11 90.28(11) 3_556 3_556
N12 Co N11 90.28(11) . .
N12 Co N11 89.72(11) 3_556 .
N11 Co N11 180.00(11) 3_556 .
N12 Co N21 88.56(11) . 4_556
N12 Co N21 91.44(11) 3_556 4_556
N11 Co N21 89.57(11) 3_556 4_556
N11 Co N21 90.43(11) . 4_556
N12 Co N21 91.44(11) . 2
N12 Co N21 88.56(11) 3_556 2
N11 Co N21 90.43(11) 3_556 2
N11 Co N21 89.57(11) . 2
N21 Co N21 180.00(15) 4_556 2
N11 C1 C10 125.8(3) . 3_556
N11 C1 C2 110.4(3) . .
C10 C1 C2 123.7(3) 3_556 .
C3 C2 C1 106.5(3) . .
C3 C2 H2 126.7 . .
C1 C2 H2 126.7 . .
C2 C3 C4 107.2(3) . .
C2 C3 H3 126.4 . .
C4 C3 H3 126.4 . .
N11 C4 C5 126.3(3) . .
N11 C4 C3 110.2(3) . .
C5 C4 C3 123.5(3) . .
C4 C5 C6 122.9(3) . .
C4 C5 C13 119.3(3) . .
C6 C5 C13 117.7(3) . .
N12 C6 C5 126.0(3) . .
N12 C6 C7 111.0(3) . .
C5 C6 C7 123.0(3) . .
C8 C7 C6 106.8(3) . .
C8 C7 H7 126.6 . .
C6 C7 H7 126.6 . .
C7 C8 C9 106.6(3) . .
C7 C8 H8 126.7 . .
C9 C8 H8 126.7 . .
N12 C9 C10 125.6(3) . .
N12 C9 C8 110.8(3) . .
C10 C9 C8 123.6(3) . .
C9 C10 C1 122.8(3) . 3_556
C9 C10 C19 119.0(3) . .
C1 C10 C19 118.2(3) 3_556 .
C1 N11 C4 105.6(3) . .
C1 N11 Co 127.5(2) . .
C4 N11 Co 126.9(2) . .
C6 N12 C9 104.7(3) . .
C6 N12 Co 127.2(2) . .
C9 N12 Co 127.7(2) . .
C14 C13 C18 116.4(3) . .
C14 C13 C5 123.3(3) . .
C18 C13 C5 120.2(3) . .
N15 C14 C13 122.1(4) . .
N15 C14 H14 118.9 . .
C13 C14 H14 118.9 . .
C14 N15 C16 117.3(4) . .
C17 C16 N15 123.6(4) . .
C17 C16 H16 118.2 . .
N15 C16 H16 118.2 . .
C18 C17 C16 118.1(4) . .
C18 C17 H17 120.9 . .
C16 C17 H17 120.9 . .
C17 C18 C13 122.5(4) . .
C17 C18 H18 118.7 . .
C13 C18 H18 118.7 . .
C24 C19 C20 116.8(3) . .
C24 C19 C10 122.4(3) . .
C20 C19 C10 120.8(3) . .
N21 C20 C19 125.2(3) . .
N21 C20 H20 117.4 . .
C19 C20 H20 117.4 . .
C20 N21 C22 116.8(3) . .
C20 N21 Co 118.4(2) . 2_545
C22 N21 Co 123.6(2) . 2_545
N21 C22 C23 123.1(3) . .
N21 C22 H22 118.4 . .
C23 C22 H22 118.4 . .
C22 C23 C24 119.1(3) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C19 C24 C23 118.8(3) . .
C19 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co N12 1.993(3) .
Co N12 1.993(3) 3_556
Co N11 2.003(3) 3_556
Co N11 2.003(3) .
Co N21 2.296(3) 4_556
Co N21 2.296(3) 2
C1 N11 1.372(4) .
C1 C10 1.410(5) 3_556
C1 C2 1.448(5) .
C2 C3 1.349(5) .
C2 H2 0.9500 .
C3 C4 1.440(5) .
C3 H3 0.9500 .
C4 N11 1.376(4) .
C4 C5 1.397(5) .
C5 C6 1.403(5) .
C5 C13 1.489(5) .
C6 N12 1.375(4) .
C6 C7 1.437(5) .
C7 C8 1.351(5) .
C7 H7 0.9500 .
C8 C9 1.442(5) .
C8 H8 0.9500 .
C9 N12 1.377(4) .
C9 C10 1.399(5) .
C10 C1 1.410(5) 3_556
C10 C19 1.483(5) .
C13 C14 1.394(5) .
C13 C18 1.403(5) .
C14 N15 1.368(5) .
C14 H14 0.9500 .
N15 C16 1.372(6) .
C16 C17 1.355(6) .
C16 H16 0.9500 .
C17 C18 1.347(5) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.393(5) .
C19 C20 1.398(5) .
C20 N21 1.326(4) .
C20 H20 0.9500 .
N21 C22 1.341(5) .
N21 Co 2.296(3) 2_545
C22 C23 1.381(5) .
C22 H22 0.9500 .
C23 C24 1.395(5) .
C23 H23 0.9500 .
C24 H24 0.9500 .
