#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:25:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180078 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/24/7052492.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_7052492
loop_
_publ_author_name
'Bertrand Zimmer'
'Marie Hutin'
'Véronique Bulach'
'Mir Wais Hosseini'
'André De Cian'
'Nathalie Kyritsakas'
_publ_section_title
;
 Coordination polymers based on porphyrin and copper: the influence of
 the crystallization solvents on the dimensionality of the network
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1532
_journal_page_last               1535
_journal_paper_doi               10.1039/B206661K
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C73 H51 Cl15 N12 O4'
_chemical_formula_sum            'C73 H51 Cl15 N12 O4'
_chemical_formula_weight         1692.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.664(5)
_cell_angle_beta                 111.913(5)
_cell_angle_gamma                104.738(5)
_cell_formula_units_Z            1
_cell_length_a                   12.8117(2)
_cell_length_b                   13.0953(2)
_cell_length_c                   13.5473(3)
_cell_measurement_reflns_used    12240
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     1879.56(16)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
12240 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  36. mm.
Scan angle =  2.0 deg 1 scans of   60 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    6.30 Omega =    0.00 Kappa =    0.00   91 frames
Set 2 Theta =   -6.30 Kappa = -174.00 Phi   =    0.00   21 frames
Friedel pairs were averaged. Internal R = 0.04
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12240
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.427
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.128
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.178
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                4617
_reflns_number_total             8552
_reflns_threshold_expression     >3.0σ(I)
_cod_data_source_file            b206661k.txt
_cod_data_source_block           st812
_cod_original_cell_volume        1879.54(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052492
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
C1 0.4420(3) 0.2535(3) 0.9858(3) 0.024(2) 1.000 Uani ? ? C
C2 0.4724(4) 0.1556(3) 0.9544(4) 0.034(2) 1.000 Uani ? ? C
C3 0.5553(4) 0.1835(3) 0.9170(3) 0.035(2) 1.000 Uani ? ? C
C4 0.5762(3) 0.2987(3) 0.9213(3) 0.026(2) 1.000 Uani ? ? C
C5 0.6537(3) 0.3597(3) 0.8880(3) 0.025(2) 1.000 Uani ? ? C
C6 0.6711(3) 0.4712(3) 0.8927(3) 0.025(2) 1.000 Uani ? ? C
C7 0.7459(3) 0.5341(3) 0.8535(3) 0.034(2) 1.000 Uani ? ? C
C8 0.7439(4) 0.6394(3) 0.8788(3) 0.034(2) 1.000 Uani ? ? C
C9 0.6649(3) 0.6441(3) 0.9309(3) 0.024(1) 1.000 Uani ? ? C
C10 0.3615(3) 0.2603(3) 1.0319(3) 0.025(2) 1.000 Uani ? ? C
N1 0.5066(3) 0.3394(3) 0.9648(3) 0.027(1) 1.000 Uani ? ? N
N2 0.6210(3) 0.5400(2) 0.9374(3) 0.025(1) 1.000 Uani ? ? N
C11 0.7294(3) 0.3059(3) 0.8488(3) 0.027(1) 1.000 Uani ? ? C
C12 0.6800(3) 0.2085(3) 0.7488(3) 0.027(2) 1.000 Uani ? ? C
C13 0.7557(4) 0.1629(3) 0.7194(3) 0.033(2) 1.000 Uani ? ? C
C14 0.8805(3) 0.2131(3) 0.7868(4) 0.038(2) 1.000 Uani ? ? C
C15 0.9310(3) 0.3097(3) 0.8861(4) 0.034(2) 1.000 Uani ? ? C
C16 0.8561(3) 0.3554(3) 0.9165(4) 0.030(2) 1.000 Uani ? ? C
N3 0.5508(3) 0.1518(3) 0.6759(3) 0.030(1) 1.000 Uani ? ? N
C17 0.4864(4) 0.1987(4) 0.6138(4) 0.039(2) 1.000 Uani ? ? C
O1 0.5323(3) 0.2929(3) 0.6133(3) 0.054(2) 1.000 Uani ? ? O
C18 0.3508(4) 0.1272(4) 0.5423(4) 0.036(2) 1.000 Uani ? ? C
C19 0.2876(5) 0.1422(4) 0.4426(5) 0.048(2) 1.000 Uani ? ? C
C20 0.1618(5) 0.0806(4) 0.3803(5) 0.053(3) 1.000 Uani ? ? C
N4 0.0988(4) 0.0106(4) 0.4107(4) 0.051(2) 1.000 Uani ? ? N
C21 0.1607(5) -0.0013(5) 0.5061(5) 0.051(3) 1.000 Uani ? ? C
C22 0.2861(4) 0.0532(4) 0.5744(4) 0.040(2) 1.000 Uani ? ? C
C23 0.2916(3) 0.1528(3) 1.0374(3) 0.026(2) 1.000 Uani ? ? C
C24 0.3394(3) 0.1206(3) 1.1300(3) 0.032(2) 1.000 Uani ? ? C
C25 0.2678(4) 0.0219(3) 1.1330(4) 0.036(2) 1.000 Uani ? ? C
C26 0.1531(4) -0.0443(4) 1.0436(4) 0.039(2) 1.000 Uani ? ? C
C27 0.1056(4) -0.0147(4) 0.9511(4) 0.037(2) 1.000 Uani ? ? C
C28 0.1748(4) 0.0839(4) 0.9485(4) 0.034(2) 1.000 Uani ? ? C
N5 0.4583(3) 0.1926(3) 1.2197(3) 0.037(2) 1.000 Uani ? ? N
C29 0.5346(4) 0.1669(4) 1.3006(4) 0.039(2) 1.000 Uani ? ? C
O2 0.5077(3) 0.0750(3) 1.3095(3) 0.057(2) 1.000 Uani ? ? O
C30 0.6575(4) 0.2616(4) 1.3823(4) 0.039(2) 1.000 Uani ? ? C
C31 0.7240(5) 0.2579(4) 1.4873(4) 0.048(2) 1.000 Uani ? ? C
C32 0.8376(5) 0.3435(5) 1.5628(4) 0.050(3) 1.000 Uani ? ? C
N6 0.8893(4) 0.4312(3) 1.5427(4) 0.046(2) 1.000 Uani ? ? N
C33 0.8246(5) 0.4342(4) 1.4408(4) 0.054(2) 1.000 Uani ? ? C
C34 0.7108(4) 0.3530(4) 1.3591(4) 0.046(2) 1.000 Uani ? ? C
C35 0.2443(4) 0.3561(4) 0.7713(4) 0.044(2) 1.000 Uani ? ? C
CL1 0.1335(1) 0.2162(1) 0.7047(1) 0.0562(6) 1.000 Uani ? ? Cl
CL2 0.3197(1) 0.3820(1) 0.6909(1) 0.0767(7) 1.000 Uani ? ? Cl
CL3 0.1777(1) 0.4564(1) 0.7933(1) 0.0686(7) 1.000 Uani ? ? Cl
C36 0.9505(6) 0.3094(5) 1.2820(5) 0.084(3) 1.000 Uani ? ? C
CL4 1.0287(3) 0.3306(4) 1.2085(3) 0.098(2) 0.500 Uani ? ? Cl
CL5 0.7855(3) 0.2383(3) 1.1615(4) 0.086(2) 0.500 Uani ? ? Cl
CL6 0.9471(2) 0.2158(2) 1.3465(2) 0.159(1) 1.000 Uani ? ? Cl
CL7 1.1119(3) 0.3203(4) 1.2942(4) 0.159(2) 0.500 Uani ? ? Cl
CL8 0.8662(6) 0.2893(3) 1.1620(3) 0.155(2) 0.500 Uani ? ? Cl
C37 1.4610(9) 0.511(1) 1.482(1) 0.086(6) 0.500 Uani ? ? C
CL9 1.4607(5) 0.5430(6) 1.5838(6) 0.152(4) 0.500 Uani ? ? Cl
CL10 1.3139(4) 0.4189(5) 1.4270(4) 0.123(3) 0.500 Uani ? ? Cl
CL11 1.4576(4) 0.4321(5) 1.3760(4) 0.107(3) 0.500 Uani ? ? Cl
H1 0.4400 0.0843 0.9592 0.0420 1.000 Uiso calc C2 H
H2 0.5932 0.1361 0.8923 0.0411 1.000 Uiso calc C3 H
H3 0.7888 0.5061 0.8165 0.0409 1.000 Uiso calc C7 H
H4 0.7870 0.7000 0.8648 0.0408 1.000 Uiso calc C8 H
H5 0.7209 0.0958 0.6515 0.0415 1.000 Uiso calc C13 H
H6 0.9314 0.1814 0.7651 0.0438 1.000 Uiso calc C14 H
H7 1.0170 0.3448 0.9335 0.0457 1.000 Uiso calc C15 H
H8 0.8917 0.4220 0.9850 0.0394 1.000 Uiso calc C16 H
H9 0.3288 0.1928 0.4176 0.0678 1.000 Uiso calc C19 H
H10 0.1187 0.0898 0.3111 0.0777 1.000 Uiso calc C20 H
H11 0.1164 -0.0508 0.5300 0.0751 1.000 Uiso calc C21 H
H12 0.3264 0.0398 0.6416 0.0557 1.000 Uiso calc C22 H
H13 0.2989 0.0010 1.1969 0.0456 1.000 Uiso calc C25 H
H14 0.1054 -0.1117 1.0456 0.0518 1.000 Uiso calc C26 H
H15 0.0259 -0.0616 0.8894 0.0555 1.000 Uiso calc C27 H
H16 0.1416 0.1047 0.8848 0.0466 1.000 Uiso calc C28 H
H17 0.6919 0.1971 1.5072 0.0652 1.000 Uiso calc C31 H
H18 0.8818 0.3390 1.6345 0.0737 1.000 Uiso calc C32 H
H19 0.8594 0.4963 1.4236 0.0733 1.000 Uiso calc C33 H
H20 0.6692 0.3593 1.2878 0.0683 1.000 Uiso calc C34 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1
H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1
Cl ? 0.132 0.159 International_Tables_Vol_IV_Table_2.3.1
N ? 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1
O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 125.4(4) . . . ?
C2 C1 N1 108.7(4) . . . ?
C10 C1 N1 125.8(4) . . . ?
C1 C2 C3 107.6(4) . . . ?
C2 C3 C4 107.7(4) . . . ?
C3 C4 C5 126.4(4) . . . ?
C3 C4 N1 108.6(4) . . . ?
C5 C4 N1 125.1(4) . . . ?
C4 C5 C6 124.8(4) . . . ?
C4 C5 C11 118.7(4) . . . ?
C6 C5 C11 116.4(4) . . . ?
C5 C6 C7 125.9(4) . . . ?
C5 C6 N2 125.6(4) . . . ?
C7 C6 N2 108.5(4) . . . ?
C6 C7 C8 107.5(4) . . . ?
C7 C8 C9 107.9(4) . . . ?
C8 C9 N2 108.5(4) . . . ?
C1 C10 C23 117.0(4) . . . ?
C1 N1 C4 107.4(4) . . . ?
C6 N2 C9 107.5(4) . . . ?
C5 C11 C12 123.6(3) . . . ?
C5 C11 C16 118.5(3) . . . ?
C12 C11 C16 117.9(4) . . . ?
C11 C12 C13 120.1(3) . . . ?
C11 C12 N3 121.2(4) . . . ?
C13 C12 N3 118.7(3) . . . ?
C12 C13 C14 121.2(3) . . . ?
C13 C14 C15 119.5(5) . . . ?
C14 C15 C16 119.7(3) . . . ?
C11 C16 C15 121.5(3) . . . ?
C12 N3 C17 122.3(4) . . . ?
N3 C17 O1 123.1(4) . . . ?
N3 C17 C18 115.2(4) . . . ?
O1 C17 C18 121.7(5) . . . ?
C17 C18 C19 118.0(5) . . . ?
C17 C18 C22 123.5(4) . . . ?
C19 C18 C22 118.4(4) . . . ?
C18 C19 C20 117.8(6) . . . ?
C19 C20 N4 124.4(6) . . . ?
C20 N4 C21 116.6(4) . . . ?
N4 C21 C22 124.6(6) . . . ?
C18 C22 C21 118.2(5) . . . ?
C10 C23 C24 122.3(3) . . . ?
C10 C23 C28 118.9(4) . . . ?
C24 C23 C28 118.8(4) . . . ?
C23 C24 C25 119.8(3) . . . ?
C23 C24 N5 117.7(4) . . . ?
C25 C24 N5 122.5(4) . . . ?
C24 C25 C26 119.9(5) . . . ?
C25 C26 C27 121.0(5) . . . ?
C26 C27 C28 119.5(3) . . . ?
C23 C28 C27 121.0(4) . . . ?
C24 N5 C29 128.1(4) . . . ?
N5 C29 O2 123.7(3) . . . ?
N5 C29 C30 115.2(4) . . . ?
O2 C29 C30 121.1(4) . . . ?
C29 C30 C31 118.4(5) . . . ?
C29 C30 C34 124.6(4) . . . ?
C31 C30 C34 117.0(4) . . . ?
C30 C31 C32 119.2(5) . . . ?
C31 C32 N6 124.6(5) . . . ?
C32 N6 C33 115.9(4) . . . ?
N6 C33 C34 124.1(6) . . . ?
C30 C34 C33 119.1(5) . . . ?
CL1 C35 CL2 111.4(3) . . . ?
CL1 C35 CL3 110.4(3) . . . ?
CL2 C35 CL3 110.4(3) . . . ?
CL4 C36 CL5 101.9(4) . . . ?
CL4 C36 CL6 126.0(6) . . . ?
CL4 C36 CL7 41.2(3) . . . ?
CL4 C36 CL8 69.8(5) . . . ?
CL5 C36 CL6 99.0(4) . . . ?
CL5 C36 CL7 136.1(5) . . . ?
CL5 C36 CL8 34.1(3) . . . ?
CL6 C36 CL7 92.2(4) . . . ?
CL6 C36 CL8 127.4(4) . . . ?
CL7 C36 CL8 109.3(6) . . . ?
C36 CL4 CL7 81.6(4) . . . ?
C36 CL4 CL8 50.1(3) . . . ?
CL7 CL4 CL8 129.2(4) . . . ?
C36 CL5 CL8 50.7(4) . . . ?
C36 CL7 CL4 57.2(4) . . . ?
C36 CL8 CL4 60.1(4) . . . ?
C36 CL8 CL5 95.2(6) . . . ?
CL4 CL8 CL5 148.5(5) . . . ?
CL9 C37 CL10 86.5(8) . . . ?
CL9 C37 CL11 157(1) . . . ?
CL10 C37 CL11 84.6(5) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.443(6) . . ?
C1 C10 1.400(7) . . ?
C1 N1 1.378(6) . . ?
C2 C3 1.347(8) . . ?
C3 C4 1.445(6) . . ?
C4 C5 1.393(7) . . ?
C4 N1 1.378(6) . . ?
C5 C6 1.401(6) . . ?
C5 C11 1.505(7) . . ?
C6 C7 1.441(7) . . ?
C6 N2 1.377(6) . . ?
C7 C8 1.343(6) . . ?
C8 C9 1.438(7) . . ?
C9 N2 1.375(5) . . ?
C10 C23 1.501(6) . . ?
C11 C12 1.392(5) . . ?
C11 C16 1.396(5) . . ?
C12 C13 1.385(7) . . ?
C12 N3 1.431(4) . . ?
C13 C14 1.376(5) . . ?
C14 C15 1.379(5) . . ?
C15 C16 1.382(7) . . ?
N3 C17 1.330(7) . . ?
C17 O1 1.226(6) . . ?
C17 C18 1.513(5) . . ?
C18 C19 1.384(8) . . ?
C18 C22 1.374(8) . . ?
C19 C20 1.393(7) . . ?
C20 N4 1.314(9) . . ?
N4 C21 1.314(8) . . ?
C21 C22 1.386(6) . . ?
C23 C24 1.398(6) . . ?
C23 C28 1.386(4) . . ?
C24 C25 1.402(6) . . ?
C24 N5 1.412(4) . . ?
C25 C26 1.367(5) . . ?
C26 C27 1.374(8) . . ?
C27 C28 1.386(7) . . ?
N5 C29 1.351(7) . . ?
C29 O2 1.215(6) . . ?
C29 C30 1.501(5) . . ?
C30 C31 1.380(7) . . ?
C30 C34 1.389(8) . . ?
C31 C32 1.378(6) . . ?
C32 N6 1.318(8) . . ?
N6 C33 1.336(7) . . ?
C33 C34 1.376(5) . . ?
C35 CL1 1.752(4) . . ?
C35 CL2 1.743(7) . . ?
C35 CL3 1.761(6) . . ?
C36 CL4 1.68(1) . . ?
C36 CL5 1.911(7) . . ?
C36 CL6 1.676(8) . . ?
C36 CL7 1.98(1) . . ?
C36 CL8 1.486(8) . . ?
CL4 CL7 1.315(6) . . ?
CL4 CL8 1.817(8) . . ?
CL5 CL8 1.075(8) . . ?
C37 CL9 1.33(2) . . ?
C37 CL10 1.70(1) . . ?
C37 CL11 1.52(2) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
