#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:27:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179329 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/26/4322643.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_4322643
loop_
_publ_author_name
'R. Krishna Kumar'
'S. Balasubramanian'
'Israel Goldberg'
_publ_section_title
;
 Supramolecular Multiporphyrin Architecture. Coordination Polymers and
 Open Networks in Crystals of Tetrakis(4-cyanophenyl)- and
 Tetrakis(4-nitrophenyl)metalloporphyrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              541
_journal_page_last               552
_journal_paper_doi               10.1021/ic971259u
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C48 H24 N8 Cu . 2(C H Cl3)'
_chemical_formula_sum            'C50 H26 Cl6 Cu N8'
_chemical_formula_weight         1015.0
_chemical_name_systematic
; 
 copper(II)-tetra(4-cyanophenyl)porphyrin dichloroform solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                115.36(2)
_cell_angle_beta                 95.510(10)
_cell_angle_gamma                95.10(2)
_cell_formula_units_Z            2
_cell_length_a                   9.656(2)
_cell_length_b                   15.111(4)
_cell_length_c                   17.261(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2241.6(9)
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0062
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5627
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.527
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             794
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.694
_refine_ls_goodness_of_fit_obs   0.756
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.694
_refine_ls_restrained_S_obs      0.756
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_obs          0.0622
_refine_ls_shift/esd_max         0.097
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1497P)²+5.6934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1792
_refine_ls_wR_factor_obs         0.1622
_reflns_number_observed          3972
_reflns_number_total             5612
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971259u_04.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1497P)^2^+5.6934P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1497P)^2^+5.6934P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2241.6(8)
_cod_database_code               4322643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.05315(7) 0.32701(5) 0.38557(4) 0.0349(2) Uani 1 d . .
N1 N -0.0617(5) 0.2192(3) 0.2795(3) 0.0410(11) Uani 1 d . .
N2 N 0.1270(5) 0.3892(3) 0.3140(3) 0.0401(11) Uani 1 d . .
N3 N 0.1598(5) 0.4366(3) 0.4922(3) 0.0386(11) Uani 1 d . .
N4 N 0.0018(4) 0.2569(3) 0.4556(3) 0.0371(10) Uani 1 d . .
C5 C -0.0774(5) 0.1640(4) 0.4252(3) 0.0385(13) Uani 1 d . .
C6 C -0.1537(6) 0.1127(4) 0.3433(4) 0.0419(13) Uani 1 d . .
C7 C -0.1487(6) 0.1396(4) 0.2758(4) 0.0448(14) Uani 1 d . .
C8 C -0.2267(7) 0.0861(5) 0.1903(4) 0.063(2) Uani 1 d . .
H8 H -0.2959(7) 0.0315(5) 0.1720(4) 0.076 Uiso 1 calc R .
C9 C -0.1818(7) 0.1292(5) 0.1414(4) 0.060(2) Uani 1 d . .
H9 H -0.2115(7) 0.1089(5) 0.0827(4) 0.071 Uiso 1 calc R .
C10 C -0.0781(6) 0.2134(4) 0.1983(4) 0.0467(14) Uani 1 d . .
C11 C 0.0005(6) 0.2734(4) 0.1704(4) 0.0462(14) Uani 1 d . .
C12 C 0.1020(6) 0.3527(4) 0.2248(3) 0.0418(13) Uani 1 d . .
C13 C 0.1897(7) 0.4118(5) 0.1980(4) 0.055(2) Uani 1 d . .
H13 H 0.1927(7) 0.4019(5) 0.1412(4) 0.066 Uiso 1 calc R .
C14 C 0.2676(6) 0.4847(4) 0.2697(4) 0.0470(14) Uani 1 d . .
H14 H 0.3356(6) 0.5336(4) 0.2718(4) 0.056 Uiso 1 calc R .
C15 C 0.2248(6) 0.4721(4) 0.3423(3) 0.0384(13) Uani 1 d . .
C16 C 0.2716(5) 0.5371(4) 0.4281(4) 0.0372(12) Uani 1 d . .
C17 C 0.2338(5) 0.5244(4) 0.4992(3) 0.0376(13) Uani 1 d . .
C18 C 0.2699(6) 0.5936(4) 0.5871(3) 0.0450(14) Uani 1 d . .
H18 H 0.3166(6) 0.6578(4) 0.6084(3) 0.054 Uiso 1 calc R .
C19 C 0.2237(6) 0.5484(4) 0.6344(4) 0.0466(14) Uani 1 d . .
H19 H 0.2325(6) 0.5764(4) 0.6946(4) 0.056 Uiso 1 calc R .
C20 C 0.1600(6) 0.4519(4) 0.5772(3) 0.0397(13) Uani 1 d . .
C21 C 0.1109(6) 0.3786(4) 0.6008(3) 0.0412(13) Uani 1 d . .
C22 C 0.0465(5) 0.2854(4) 0.5413(3) 0.0369(13) Uani 1 d . .
C23 C 0.0026(6) 0.2064(4) 0.5645(4) 0.0453(14) Uani 1 d . .
H23 H 0.0229(6) 0.2066(4) 0.6184(4) 0.054 Uiso 1 calc R .
C24 C -0.0743(6) 0.1323(4) 0.4916(4) 0.0481(15) Uani 1 d . .
H24 H -0.1169(6) 0.0720(4) 0.4864(4) 0.058 Uiso 1 calc R .
C25 C -0.2493(6) 0.0195(4) 0.3232(4) 0.0415(13) Uani 1 d . .
C26 C -0.1944(7) -0.0686(4) 0.3048(4) 0.057(2) Uani 1 d . .
H26 H -0.0976(7) -0.0684(4) 0.3082(4) 0.068 Uiso 1 calc R .
C27 C -0.2825(7) -0.1566(5) 0.2815(5) 0.066(2) Uani 1 d . .
H27 H -0.2462(7) -0.2155(5) 0.2685(5) 0.079 Uiso 1 calc R .
C28 C -0.4303(7) -0.1540(5) 0.2782(4) 0.058(2) Uani 1 d . .
C29 C -0.4830(7) -0.0676(5) 0.2996(4) 0.060(2) Uani 1 d . .
H29 H -0.5790(7) -0.0662(5) 0.2999(4) 0.071 Uiso 1 calc R .
C30 C -0.3929(6) 0.0176(4) 0.3208(4) 0.053(2) Uani 1 d . .
H30 H -0.4300(6) 0.0763(4) 0.3340(4) 0.063 Uiso 1 calc R .
C31 C -0.5196(8) -0.2464(5) 0.2534(5) 0.071(2) Uani 1 d . .
N32 N -0.5947(8) -0.3173(5) 0.2320(5) 0.100(2) Uani 1 d . .
C33 C 0.1424(6) 0.3994(4) 0.6945(4) 0.0449(14) Uani 1 d . .
C34 C 0.2752(7) 0.4183(4) 0.7374(4) 0.0496(15) Uani 1 d . .
H34 H 0.3516(7) 0.4194(4) 0.7087(4) 0.059 Uiso 1 calc R .
C35 C 0.2975(8) 0.4359(5) 0.8228(4) 0.063(2) Uani 1 d . .
H35 H 0.3891(8) 0.4484(5) 0.8510(4) 0.075 Uiso 1 calc R .
C36 C 0.1867(9) 0.4354(5) 0.8675(4) 0.066(2) Uani 1 d . .
C37 C 0.0499(9) 0.4185(6) 0.8252(5) 0.076(2) Uani 1 d . .
H37 H -0.0266(9) 0.4189(6) 0.8542(5) 0.092 Uiso 1 calc R .
C38 C 0.0303(7) 0.4011(5) 0.7403(4) 0.061(2) Uani 1 d . .
H38 H -0.0609(7) 0.3901(5) 0.7119(4) 0.073 Uiso 1 calc R .
C39 C 0.2044(11) 0.4547(6) 0.9552(5) 0.089(3) Uani 1 d . .
N40 N 0.2196(12) 0.4694(7) 1.0281(5) 0.141(4) Uani 1 d . .
C41 C 0.3711(6) 0.6311(4) 0.4476(3) 0.0381(13) Uani 1 d . .
C42 C 0.3191(6) 0.7083(4) 0.4398(4) 0.055(2) Uani 1 d . .
H42 H 0.2235(6) 0.7027(4) 0.4217(4) 0.066 Uiso 1 calc R .
C43 C 0.4056(7) 0.7948(4) 0.4584(4) 0.058(2) Uani 1 d . .
H43 H 0.3689(7) 0.8465(4) 0.4519(4) 0.069 Uiso 1 calc R .
C44 C 0.5469(6) 0.8041(4) 0.4866(4) 0.0434(14) Uani 1 d . .
C45 C 0.5977(6) 0.7269(5) 0.4960(4) 0.057(2) Uani 1 d . .
H45 H 0.6929(6) 0.7332(5) 0.5154(4) 0.068 Uiso 1 calc R .
C46 C 0.5122(6) 0.6400(4) 0.4776(4) 0.051(2) Uani 1 d . .
H46 H 0.5485(6) 0.5888(4) 0.4853(4) 0.062 Uiso 1 calc R .
C47 C 0.6397(7) 0.8941(5) 0.5085(4) 0.054(2) Uani 1 d . .
N48 N 0.7050(7) 0.9668(5) 0.5244(4) 0.090(2) Uani 1 d . .
C49 C -0.0228(7) 0.2486(4) 0.0757(4) 0.0465(14) Uani 1 d . .
C50 C 0.0194(10) 0.1677(6) 0.0132(5) 0.087(3) Uani 1 d . .
H50 H 0.0619(10) 0.1242(6) 0.0295(5) 0.104 Uiso 1 calc R .
C51 C 0.0015(9) 0.1486(6) -0.0718(4) 0.081(2) Uani 1 d . .
H51 H 0.0379(9) 0.0956(6) -0.1117(4) 0.098 Uiso 1 calc R .
C52 C -0.0697(7) 0.2071(5) -0.0989(4) 0.053(2) Uani 1 d . .
C53 C -0.1200(8) 0.2859(5) -0.0388(4) 0.070(2) Uani 1 d . .
H53 H -0.1714(8) 0.3250(5) -0.0564(4) 0.084 Uiso 1 calc R .
C54 C -0.0944(8) 0.3076(5) 0.0486(4) 0.061(2) Uani 1 d . .
H54 H -0.1260(8) 0.3627(5) 0.0893(4) 0.073 Uiso 1 calc R .
C55 C -0.0960(8) 0.1838(5) -0.1902(4) 0.067(2) Uani 1 d . .
N56 N -0.1183(8) 0.1699(5) -0.2598(4) 0.094(2) Uani 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'
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
_geom_angle_publ_flag
N3 Cu1 N4 88.9(2) . . ?
N3 Cu1 N2 90.6(2) . . ?
N4 Cu1 N2 172.6(2) . . ?
N3 Cu1 N1 177.5(2) . . ?
N4 Cu1 N1 90.9(2) . . ?
N2 Cu1 N1 89.9(2) . . ?
C10 N1 C7 106.5(4) . . ?
C10 N1 Cu1 127.1(4) . . ?
C7 N1 Cu1 126.2(4) . . ?
C15 N2 C12 105.4(4) . . ?
C15 N2 Cu1 126.8(3) . . ?
C12 N2 Cu1 127.4(3) . . ?
C20 N3 C17 104.2(4) . . ?
C20 N3 Cu1 128.3(3) . . ?
C17 N3 Cu1 126.8(3) . . ?
C22 N4 C5 105.7(4) . . ?
C22 N4 Cu1 127.4(3) . . ?
C5 N4 Cu1 126.7(3) . . ?
C6 C5 N4 124.5(5) . . ?
C6 C5 C24 125.1(5) . . ?
N4 C5 C24 110.3(5) . . ?
C5 C6 C7 125.2(5) . . ?
C5 C6 C25 118.6(5) . . ?
C7 C6 C25 116.1(5) . . ?
N1 C7 C6 125.1(5) . . ?
N1 C7 C8 109.3(5) . . ?
C6 C7 C8 125.5(5) . . ?
C9 C8 C7 107.7(5) . . ?
C8 C9 C10 106.4(5) . . ?
N1 C10 C11 125.9(5) . . ?
N1 C10 C9 109.9(5) . . ?
C11 C10 C9 123.9(5) . . ?
C12 C11 C10 123.7(5) . . ?
C12 C11 C49 118.2(5) . . ?
C10 C11 C49 118.1(5) . . ?
N2 C12 C11 124.7(5) . . ?
N2 C12 C13 110.0(5) . . ?
C11 C12 C13 125.3(5) . . ?
C14 C13 C12 107.7(5) . . ?
C13 C14 C15 106.5(5) . . ?
N2 C15 C16 125.2(5) . . ?
N2 C15 C14 110.3(5) . . ?
C16 C15 C14 124.5(5) . . ?
C15 C16 C17 125.0(5) . . ?
C15 C16 C41 118.0(5) . . ?
C17 C16 C41 117.0(5) . . ?
C16 C17 N3 123.5(5) . . ?
C16 C17 C18 126.1(5) . . ?
N3 C17 C18 110.3(5) . . ?
C19 C18 C17 106.7(5) . . ?
C18 C19 C20 108.3(5) . . ?
N3 C20 C21 123.8(5) . . ?
N3 C20 C19 110.3(5) . . ?
C21 C20 C19 125.8(5) . . ?
C22 C21 C20 123.1(5) . . ?
C22 C21 C33 118.7(5) . . ?
C20 C21 C33 118.0(5) . . ?
N4 C22 C21 125.9(5) . . ?
N4 C22 C23 110.1(5) . . ?
C21 C22 C23 123.6(5) . . ?
C24 C23 C22 106.2(5) . . ?
C23 C24 C5 107.5(5) . . ?
C30 C25 C26 118.4(5) . . ?
C30 C25 C6 121.4(5) . . ?
C26 C25 C6 120.2(5) . . ?
C27 C26 C25 120.8(6) . . ?
C26 C27 C28 118.1(6) . . ?
C29 C28 C27 121.0(6) . . ?
C29 C28 C31 121.9(6) . . ?
C27 C28 C31 117.1(7) . . ?
C28 C29 C30 119.2(6) . . ?
C29 C30 C25 122.4(6) . . ?
N32 C31 C28 176.6(9) . . ?
C34 C33 C38 118.3(6) . . ?
C34 C33 C21 123.1(5) . . ?
C38 C33 C21 118.7(5) . . ?
C33 C34 C35 120.5(6) . . ?
C34 C35 C36 121.3(7) . . ?
C35 C36 C37 119.0(6) . . ?
C35 C36 C39 123.3(8) . . ?
C37 C36 C39 117.7(8) . . ?
C38 C37 C36 118.6(7) . . ?
C37 C38 C33 122.3(7) . . ?
N40 C39 C36 179.0(9) . . ?
C42 C41 C46 119.9(5) . . ?
C42 C41 C16 119.8(5) . . ?
C46 C41 C16 120.2(5) . . ?
C41 C42 C43 121.2(6) . . ?
C44 C43 C42 119.5(6) . . ?
C45 C44 C43 118.8(5) . . ?
C45 C44 C47 120.1(6) . . ?
C43 C44 C47 121.0(5) . . ?
C44 C45 C46 122.2(6) . . ?
C45 C46 C41 118.3(5) . . ?
N48 C47 C44 175.7(8) . . ?
C50 C49 C54 117.3(6) . . ?
C50 C49 C11 123.4(6) . . ?
C54 C49 C11 119.3(5) . . ?
C51 C50 C49 122.4(7) . . ?
C50 C51 C52 120.3(7) . . ?
C53 C52 C51 118.9(6) . . ?
C53 C52 C55 120.5(6) . . ?
C51 C52 C55 120.6(6) . . ?
C52 C53 C54 120.1(6) . . ?
C49 C54 C53 120.8(6) . . ?
N56 C55 C52 176.9(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.978(4) . ?
Cu1 N4 1.988(4) . ?
Cu1 N2 1.990(4) . ?
Cu1 N1 1.993(4) . ?
N1 C10 1.358(7) . ?
N1 C7 1.379(7) . ?
N2 C15 1.371(6) . ?
N2 C12 1.382(7) . ?
N3 C20 1.383(7) . ?
N3 C17 1.401(6) . ?
N4 C22 1.363(7) . ?
N4 C5 1.389(6) . ?
C5 C6 1.379(7) . ?
C5 C24 1.419(8) . ?
C6 C7 1.393(8) . ?
C6 C25 1.498(7) . ?
C7 C8 1.433(8) . ?
C8 C9 1.348(9) . ?
C9 C10 1.450(8) . ?
C10 C11 1.398(8) . ?
C11 C12 1.389(8) . ?
C11 C49 1.501(8) . ?
C12 C13 1.422(8) . ?
C13 C14 1.349(8) . ?
C14 C15 1.437(8) . ?
C15 C16 1.382(7) . ?
C16 C17 1.396(7) . ?
C16 C41 1.529(7) . ?
C17 C18 1.411(7) . ?
C18 C19 1.350(8) . ?
C19 C20 1.404(8) . ?
C20 C21 1.396(7) . ?
C21 C22 1.381(7) . ?
C21 C33 1.504(8) . ?
C22 C23 1.455(7) . ?
C23 C24 1.362(8) . ?
C25 C30 1.380(8) . ?
C25 C26 1.397(8) . ?
C26 C27 1.388(8) . ?
C27 C28 1.428(10) . ?
C28 C29 1.357(9) . ?
C28 C31 1.442(9) . ?
C29 C30 1.374(8) . ?
C31 N32 1.133(8) . ?
C33 C34 1.359(8) . ?
C33 C38 1.395(8) . ?
C34 C35 1.372(8) . ?
C35 C36 1.380(10) . ?
C36 C37 1.393(11) . ?
C36 C39 1.403(10) . ?
C37 C38 1.365(9) . ?
C39 N40 1.173(9) . ?
C41 C42 1.363(8) . ?
C41 C46 1.384(8) . ?
C42 C43 1.381(8) . ?
C43 C44 1.378(9) . ?
C44 C45 1.369(8) . ?
C44 C47 1.440(8) . ?
C45 C46 1.381(8) . ?
C47 N48 1.124(8) . ?
C49 C50 1.366(9) . ?
C49 C54 1.376(9) . ?
C50 C51 1.359(9) . ?
C51 C52 1.368(10) . ?
C52 C53 1.368(9) . ?
C52 C55 1.450(9) . ?
C53 C54 1.391(9) . ?
C55 N56 1.122(8) . ?
