#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506992.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_4506992
loop_
_publ_author_name
'Guo, Jiao'
'Ma, Jian-Fang'
'Li, Jun-Jie'
'Yang, Jin'
'Xing, Shuang-Xi'
_publ_section_title
;
 Unusual 2D → 3D Polycatenane Frameworks Based on 1D
 → 2D Interdigitated Layers: From Single Crystals to
 Submicrometer Fibers with Enhanced UV Photocatalytic Degradation
 Performances
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6074
_journal_paper_doi               10.1021/cg301208d
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C77 H58 N6 O12 Zn2'
_chemical_formula_sum            'C77 H58 N6 O12 Zn2'
_chemical_formula_weight         1390.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   19.4437(14)
_cell_length_b                   22.1871(9)
_cell_length_c                   14.9011(8)
_cell_measurement_reflns_used    2168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.1
_cell_volume                     6428.3(6)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.1035
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24127
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5733
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.2085
_refine_ls_R_factor_gt           0.1060
_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)+(0.0050P)²+19.0812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1811
_reflns_number_gt                2636
_reflns_number_total             5891
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg301208d_si_002.cif
_cod_data_source_block           Compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-p 2ab 2ac'
_cod_database_code               4506992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'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
C1 C 0.9750(7) 0.0750(4) 0.1687(6) 0.103(4) Uani 1 1 d .
H1 H 0.9935 0.0792 0.2260 0.123 Uiso 1 1 calc R
C2 C 0.9092(7) 0.0578(4) 0.1614(8) 0.105(4) Uani 1 1 d .
H2 H 0.8824 0.0520 0.2123 0.126 Uiso 1 1 calc R
C3 C 0.8817(6) 0.0487(4) 0.0766(9) 0.106(3) Uani 1 1 d .
H3 H 0.8366 0.0356 0.0693 0.128 Uiso 1 1 calc R
C4 C 0.9231(5) 0.0597(4) 0.0037(7) 0.089(3) Uani 1 1 d .
H4 H 0.9062 0.0536 -0.0540 0.107 Uiso 1 1 calc R
C5 C 0.9892(5) 0.0796(3) 0.0156(6) 0.068(2) Uani 1 1 d .
C6 C 1.0377(4) 0.0916(3) -0.0601(5) 0.058(2) Uani 1 1 d .
C7 C 1.0214(4) 0.0835(3) -0.1488(5) 0.068(2) Uani 1 1 d .
H7 H 0.9778 0.0706 -0.1657 0.082 Uiso 1 1 calc R
C8 C 1.0723(5) 0.0951(3) -0.2133(5) 0.066(2) Uani 1 1 d .
C9 C 1.1353(5) 0.1137(3) -0.1842(5) 0.067(2) Uani 1 1 d .
H9 H 1.1702 0.1208 -0.2257 0.080 Uiso 1 1 calc R
C10 C 1.1481(4) 0.1222(3) -0.0939(5) 0.0548(17) Uani 1 1 d .
C11 C 1.2124(4) 0.1458(3) -0.0548(6) 0.064(2) Uani 1 1 d .
C12 C 1.2708(5) 0.1578(4) -0.1079(8) 0.096(3) Uani 1 1 d .
H12 H 1.2707 0.1502 -0.1693 0.116 Uiso 1 1 calc R
C13 C 1.3287(6) 0.1814(5) -0.0653(10) 0.124(4) Uani 1 1 d .
H13 H 1.3680 0.1898 -0.0988 0.149 Uiso 1 1 calc R
C14 C 1.3286(6) 0.1921(5) 0.0228(11) 0.111(4) Uani 1 1 d .
H14 H 1.3671 0.2083 0.0510 0.133 Uiso 1 1 calc R
C15 C 1.2694(6) 0.1785(4) 0.0716(8) 0.096(3) Uani 1 1 d .
H15 H 1.2690 0.1853 0.1332 0.115 Uiso 1 1 calc R
C16 C 1.0565(6) 0.0874(4) -0.3100(5) 0.079(3) Uani 1 1 d .
C17 C 0.9943(6) 0.1071(5) -0.3453(6) 0.101(3) Uani 1 1 d .
H17 H 0.9609 0.1235 -0.3079 0.121 Uiso 1 1 calc R
C18 C 0.9826(7) 0.1021(5) -0.4365(7) 0.120(4) Uani 1 1 d .
H18 H 0.9406 0.1148 -0.4599 0.143 Uiso 1 1 calc R
C19 C 1.0309(9) 0.0791(5) -0.4928(7) 0.122(5) Uani 1 1 d .
C20 C 1.0907(8) 0.0571(5) -0.4585(7) 0.116(4) Uani 1 1 d .
H20 H 1.1224 0.0387 -0.4964 0.139 Uiso 1 1 calc R
C21 C 1.1046(6) 0.0617(4) -0.3683(6) 0.089(3) Uani 1 1 d .
H21 H 1.1463 0.0476 -0.3459 0.107 Uiso 1 1 calc R
C22 C 1.0166(7) 0.0761(5) -0.5945(6) 0.160(6) Uani 1 1 d .
H22A H 1.0555 0.0587 -0.6245 0.240 Uiso 1 1 calc R
H22B H 1.0087 0.1160 -0.6171 0.240 Uiso 1 1 calc R
H22C H 0.9767 0.0517 -0.6052 0.240 Uiso 1 1 calc R
C23 C 1.0856(8) 0.2211(6) 0.2129(9) 0.150(2) Uani 1 1 d DU
C24 C 1.0145(8) 0.2380(4) 0.2651(11) 0.118(4) Uani 1 1 d .
C25 C 0.9510(10) 0.2279(8) 0.2307(10) 0.188(8) Uani 1 1 d .
H25 H 0.9437 0.2187 0.1705 0.225 Uiso 1 1 calc R
C26 C 1.0210(6) 0.2572(5) 0.3534(9) 0.107(3) Uani 1 1 d .
H26 H 1.0643 0.2674 0.3751 0.128 Uiso 1 1 calc R
C27 C 0.9675(6) 0.2612(5) 0.4071(8) 0.109(3) Uani 1 1 d .
H27 H 0.9743 0.2702 0.4674 0.131 Uiso 1 1 calc R
C28 C 0.9044(7) 0.2528(6) 0.3770(11) 0.148(5) Uani 1 1 d DU
C29 C 0.8997(10) 0.2321(7) 0.2901(14) 0.194(7) Uani 1 1 d U
H29 H 0.8565 0.2197 0.2707 0.233 Uiso 1 1 calc R
C30 C 0.7984(7) 0.2440(7) 0.4272(11) 0.186(3) Uani 1 1 d DU
C31 C 0.6817(7) 0.5299(5) 0.8312(8) 0.108(4) Uani 1 1 d .
C32 C 0.7039(6) 0.4398(6) 0.6179(8) 0.118(4) Uani 1 1 d .
H32 H 0.6999 0.4457 0.5563 0.142 Uiso 1 1 calc R
C33 C 0.6936(6) 0.4874(5) 0.6746(8) 0.112(4) Uani 1 1 d .
H33 H 0.6830 0.5252 0.6511 0.134 Uiso 1 1 calc R
C34 C 0.6986(5) 0.4802(4) 0.7651(7) 0.082(3) Uani 1 1 d .
C35 C 0.7142(9) 0.4260(5) 0.7952(9) 0.172(7) Uani 1 1 d .
H35 H 0.7198 0.4193 0.8563 0.206 Uiso 1 1 calc R
C36 C 0.7224(10) 0.3770(5) 0.7314(11) 0.187(8) Uani 1 1 d .
H36 H 0.7303 0.3379 0.7517 0.225 Uiso 1 1 calc R
C37 C 0.7189(6) 0.3876(6) 0.6473(10) 0.118(5) Uani 1 1 d .
C38 C 0.7417(9) 0.2933(7) 0.5942(12) 0.184(3) Uani 1 1 d U
C39 C 0.7500 0.2500 0.5074(14) 0.183(3) Uani 1 2 d SDU
N1 N 1.0159(4) 0.0866(3) 0.0980(5) 0.0777(19) Uani 1 1 d .
N2 N 1.0986(4) 0.1118(2) -0.0342(4) 0.0585(16) Uani 1 1 d .
N3 N 1.2124(4) 0.1554(3) 0.0318(5) 0.0714(19) Uani 1 1 d .
O1 O 1.0762(5) 0.2007(3) 0.1446(6) 0.149(2) Uani 1 1 d DU
O2 O 1.1389(5) 0.2453(4) 0.2424(6) 0.150(2) Uani 1 1 d DU
O3 O 0.8515(6) 0.2648(4) 0.4638(7) 0.186(3) Uani 1 1 d U
O4 O 0.7280(5) 0.3419(5) 0.5729(7) 0.184(3) Uani 1 1 d U
O5 O 0.6932(6) 0.5205(3) 0.9106(6) 0.154(4) Uani 1 1 d .
O6 O 0.6597(4) 0.5786(3) 0.8000(4) 0.115(2) Uani 1 1 d .
Zn1 Zn 1.12163(5) 0.12731(4) 0.10109(6) 0.0706(3) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
C2 C1 N1 123.7(10) . .
C1 C2 C3 119.0(11) . .
C4 C3 C2 117.9(10) . .
C3 C4 C5 120.3(10) . .
N1 C5 C4 121.2(8) . .
N1 C5 C6 115.2(8) . .
C4 C5 C6 123.5(9) . .
N2 C6 C7 122.2(7) . .
N2 C6 C5 113.9(7) . .
C7 C6 C5 123.9(8) . .
C6 C7 C8 118.2(8) . .
C9 C8 C7 118.1(7) . .
C9 C8 C16 122.0(8) . .
C7 C8 C16 119.9(8) . .
C8 C9 C10 120.8(7) . .
N2 C10 C9 119.9(7) . .
N2 C10 C11 114.2(7) . .
C9 C10 C11 125.8(8) . .
N3 C11 C12 121.6(9) . .
N3 C11 C10 116.6(8) . .
C12 C11 C10 121.9(8) . .
C13 C12 C11 117.8(10) . .
C14 C13 C12 120.8(12) . .
C13 C14 C15 118.4(12) . .
N3 C15 C14 121.9(10) . .
C17 C16 C21 118.4(8) . .
C17 C16 C8 120.7(9) . .
C21 C16 C8 120.8(9) . .
C18 C17 C16 119.4(11) . .
C19 C18 C17 121.5(12) . .
C18 C19 C20 119.6(11) . .
C18 C19 C22 119.9(14) . .
C20 C19 C22 120.5(14) . .
C19 C20 C21 120.6(12) . .
C20 C21 C16 120.3(10) . .
O1 C23 O2 128.7(16) . .
O1 C23 C24 112.6(15) . .
O2 C23 C24 116.0(12) . .
C25 C24 C26 119.5(13) . .
C25 C24 C23 123.6(15) . .
C26 C24 C23 116.4(14) . .
C29 C25 C24 114.7(15) . .
C27 C26 C24 121.7(13) . .
C26 C27 C28 121.2(13) . .
C27 C28 C29 115.3(15) . .
C27 C28 O3 106.6(13) . .
C29 C28 O3 137.7(15) . .
C25 C29 C28 126.7(18) . .
O3 C30 C39 97.8(11) . .
O3 C30 C30 139.7(14) . 2_655
C39 C30 C30 51.5(7) . 2_655
O5 C31 O6 124.7(10) . .
O5 C31 C34 117.7(11) . .
O6 C31 C34 117.5(10) . .
C37 C32 C33 121.6(13) . .
C34 C33 C32 120.6(11) . .
C35 C34 C33 117.5(10) . .
C35 C34 C31 119.5(11) . .
C33 C34 C31 122.8(10) . .
C34 C35 C36 119.0(12) . .
C37 C36 C35 119.8(12) . .
C32 C37 C36 121.2(12) . .
C32 C37 O4 112.6(14) . .
C36 C37 O4 126.1(14) . .
O4 C38 C39 110.9(15) . .
O4 C38 C38 163.5(12) . 2_655
C39 C38 C38 53.0(8) . 2_655
C30 C39 C30 77.0(14) 2_655 .
C30 C39 C38 120.8(8) 2_655 .
C30 C39 C38 137.6(8) . .
C30 C39 C38 137.6(8) 2_655 2_655
C30 C39 C38 120.8(8) . 2_655
C38 C39 C38 73.9(15) . 2_655
C5 N1 C1 117.8(8) . .
C5 N1 Zn1 114.8(6) . .
C1 N1 Zn1 127.0(7) . .
C6 N2 C10 120.7(6) . .
C6 N2 Zn1 121.8(5) . .
C10 N2 Zn1 117.5(5) . .
C11 N3 C15 119.5(9) . .
C11 N3 Zn1 115.4(6) . .
C15 N3 Zn1 125.0(7) . .
C23 O1 Zn1 123.9(11) . .
C30 O3 C28 96.4(10) . .
C38 O4 C37 116.8(15) . .
C31 O6 Zn1 108.9(6) . 6_566
O1 Zn1 O6 112.1(4) . 6_656
O1 Zn1 N2 111.0(3) . .
O6 Zn1 N2 135.2(3) 6_656 .
O1 Zn1 N3 106.8(3) . .
O6 Zn1 N3 102.1(3) 6_656 .
N2 Zn1 N3 76.1(3) . .
O1 Zn1 N1 85.9(3) . .
O6 Zn1 N1 98.0(3) 6_656 .
N2 Zn1 N1 73.7(3) . .
N3 Zn1 N1 149.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.340(14) .
C1 N1 1.344(11) .
C2 C3 1.387(14) .
C3 C4 1.373(12) .
C4 C5 1.371(11) .
C5 N1 1.342(10) .
C5 C6 1.494(10) .
C6 N2 1.324(9) .
C6 C7 1.371(10) .
C7 C8 1.404(10) .
C8 C9 1.364(10) .
C8 C16 1.483(11) .
C9 C10 1.382(9) .
C10 N2 1.330(8) .
C10 C11 1.475(10) .
C11 N3 1.309(9) .
C11 C12 1.409(12) .
C12 C13 1.396(13) .
C13 C14 1.335(14) .
C14 C15 1.396(14) .
C15 N3 1.357(11) .
C16 C17 1.389(12) .
C16 C21 1.398(12) .
C17 C18 1.383(12) .
C18 C19 1.358(16) .
C19 C20 1.361(16) .
C19 C22 1.542(13) .
C20 C21 1.375(12) .
C23 O1 1.129(12) .
C23 O2 1.247(13) .
C23 C24 1.631(18) .
C24 C25 1.355(17) .
C24 C26 1.389(16) .
C25 C29 1.34(2) .
C26 C27 1.315(13) .
C27 C28 1.321(15) .
C28 C29 1.377(19) .
C28 O3 1.673(15) .
C30 O3 1.255(16) .
C30 C39 1.527(9) .
C30 C30 1.90(3) 2_655
C31 O5 1.223(12) .
C31 O6 1.250(12) .
C31 C34 1.516(13) .
C32 C37 1.272(16) .
C32 C33 1.368(13) .
C33 C34 1.361(13) .
C34 C35 1.318(13) .
C35 C36 1.454(15) .
C36 C37 1.276(17) .
C37 O4 1.514(13) .
C38 O4 1.155(15) .
C38 C39 1.62(2) .
C38 C38 1.95(3) 2_655
C39 C30 1.527(9) 2_655
C39 C38 1.62(2) 2_655
N1 Zn1 2.246(7) .
N2 Zn1 2.093(6) .
N3 Zn1 2.137(7) .
O1 Zn1 1.963(8) .
O6 Zn1 1.972(6) 6_566
Zn1 O6 1.972(6) 6_656
