#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:01:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179551 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/20/4502043.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_4502043
loop_
_publ_author_name
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Versatile Molecular Recognition Features of Tetra(3-pyridyl)porphyrin in
 Crystal Engineering
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4596
_journal_paper_doi               10.1021/cg1008973
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C40 H24 Cu5 I4 N8'
_chemical_formula_sum            'C40 H24 Cu5 I4 N8'
_chemical_formula_weight         1441.97
_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            4
_cell_length_a                   15.4140(4)
_cell_length_b                   15.4140(4)
_cell_length_c                   17.4352(4)
_cell_measurement_reflns_used    2321
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.99
_cell_volume                     4142.45(18)
_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. 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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8404
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.548
_exptl_absorpt_correction_T_max  0.6069
_exptl_absorpt_correction_T_min  0.4900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0397
_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)+(0.0387P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                1766
_reflns_number_total             2452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1008973_si_001.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4502043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'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
Cu1 Cu 0.0000 0.2500 0.1250 0.0163(2) Uani 1 4 d S
C1 C 0.0310(3) 0.0552(3) 0.1266(3) 0.0197(10) Uani 1 1 d .
C2 C 0.0994(3) -0.0075(3) 0.1246(3) 0.0244(11) Uani 1 1 d .
H2 H 0.0928 -0.0688 0.1245 0.029 Uiso 1 1 calc R
C3 C 0.1747(3) 0.0363(3) 0.1230(3) 0.0240(11) Uani 1 1 d .
H3 H 0.2312 0.0118 0.1210 0.029 Uiso 1 1 calc R
C4 C 0.1539(3) 0.1261(3) 0.1247(3) 0.0194(10) Uani 1 1 d .
C5 C 0.2150(3) 0.1927(3) 0.1223(3) 0.0198(10) Uani 1 1 d .
N6 N 0.0650(3) 0.1380(3) 0.1267(2) 0.0187(8) Uani 1 1 d .
C7 C 0.3087(3) 0.1680(3) 0.1158(3) 0.0220(10) Uani 1 1 d .
C8 C 0.3477(3) 0.1679(3) 0.0444(3) 0.0220(11) Uani 1 1 d .
H8 H 0.3134 0.1826 0.0010 0.026 Uiso 1 1 calc R
N9 N 0.4321(3) 0.1481(3) 0.0333(2) 0.0234(9) Uani 1 1 d .
C10 C 0.4796(3) 0.1251(3) 0.0946(3) 0.0245(11) Uani 1 1 d .
H10 H 0.5384 0.1086 0.0872 0.029 Uiso 1 1 calc R
C11 C 0.4462(4) 0.1247(4) 0.1678(3) 0.0317(13) Uani 1 1 d .
H11 H 0.4818 0.1100 0.2103 0.038 Uiso 1 1 calc R
C12 C 0.3591(3) 0.1462(4) 0.1784(3) 0.0288(12) Uani 1 1 d .
H12 H 0.3346 0.1459 0.2284 0.035 Uiso 1 1 calc R
I I 0.64419(2) 0.12796(2) -0.072333(18) 0.02810(13) Uani 1 1 d .
Cu2 Cu 0.48203(4) 0.15629(4) -0.07401(3) 0.02695(18) Uani 1 1 d .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N6 Cu1 N6 90.013(3) 2 16
N6 Cu1 N6 90.013(3) 2 15
N6 Cu1 N6 178.3(2) 16 15
N6 Cu1 N6 178.3(2) 2 .
N6 Cu1 N6 90.012(3) 16 .
N6 Cu1 N6 90.013(3) 15 .
N6 C1 C5 125.2(4) . 15
N6 C1 C2 110.1(4) . .
C5 C1 C2 124.7(5) 15 .
C3 C2 C1 107.4(4) . .
C3 C2 H2 126.3 . .
C1 C2 H2 126.3 . .
C2 C3 C4 107.1(4) . .
C2 C3 H3 126.4 . .
C4 C3 H3 126.4 . .
N6 C4 C5 124.9(4) . .
N6 C4 C3 110.7(4) . .
C5 C4 C3 124.3(5) . .
C4 C5 C1 124.6(4) . 16
C4 C5 C7 117.9(4) . .
C1 C5 C7 117.6(4) 16 .
C1 N6 C4 104.7(4) . .
C1 N6 Cu1 127.5(3) . .
C4 N6 Cu1 127.7(3) . .
C12 C7 C8 117.9(5) . .
C12 C7 C5 122.9(4) . .
C8 C7 C5 119.2(4) . .
N9 C8 C7 123.2(4) . .
N9 C8 H8 118.4 . .
C7 C8 H8 118.4 . .
C10 N9 C8 118.1(4) . .
C10 N9 Cu2 122.9(3) . .
C8 N9 Cu2 118.9(3) . .
N9 C10 C11 122.3(5) . .
N9 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C10 C11 C12 118.8(5) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
C7 C12 C11 119.6(4) . .
C7 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
Cu2 I Cu2 65.24(3) . 12_655
N9 Cu2 I 110.65(12) . .
N9 Cu2 I 113.44(12) . 11_665
I Cu2 I 125.30(3) . 11_665
N9 Cu2 Cu2 149.92(12) . 12_655
I Cu2 Cu2 57.40(2) . 12_655
I Cu2 Cu2 93.77(3) 11_665 12_655
N9 Cu2 Cu2 118.49(12) . 11_665
I Cu2 Cu2 122.41(3) . 11_665
I Cu2 Cu2 57.37(3) 11_665 11_665
Cu2 Cu2 Cu2 65.03(3) 12_655 11_665
N9 Cu2 Cu2 97.64(12) . 2_655
I Cu2 Cu2 89.05(3) . 2_655
I Cu2 Cu2 114.84(3) 11_665 2_655
Cu2 Cu2 Cu2 57.486(13) 12_655 2_655
Cu2 Cu2 Cu2 57.485(13) 11_665 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.996(4) 2
Cu1 N6 1.996(4) 16
Cu1 N6 1.996(4) 15
Cu1 N6 1.996(4) .
C1 N6 1.381(6) .
C1 C5 1.396(7) 15
C1 C2 1.431(7) .
C2 C3 1.342(7) .
C2 H2 0.9500 .
C3 C4 1.421(7) .
C3 H3 0.9500 .
C4 N6 1.382(6) .
C4 C5 1.393(7) .
C5 C1 1.396(7) 16
C5 C7 1.499(7) .
C7 C12 1.381(7) .
C7 C8 1.381(7) .
C8 N9 1.350(6) .
C8 H8 0.9500 .
N9 C10 1.343(6) .
N9 Cu2 2.028(4) .
C10 C11 1.375(7) .
C10 H10 0.9500 .
C11 C12 1.394(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
I Cu2 2.5376(7) .
I Cu2 2.5386(7) 12_655
Cu2 I 2.5386(7) 11_665
Cu2 Cu2 2.7362(10) 12_655
Cu2 Cu2 2.7363(10) 11_665
Cu2 Cu2 2.9416(14) 2_655
