#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:56:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180456 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/25/7212512.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_7212512
loop_
_publ_author_name
'Sun, Jian-Ke'
'Yao, Qing-Xia'
'Ju, Zhan-Feng'
'Zhang, Jie'
_publ_section_title
;
 2D self-catenated coordination polymer constructed by triple- and
 double-helical chains
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1709
_journal_paper_doi               10.1039/c001249c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C27 H21 N5 O8 Zn'
_chemical_formula_sum            'C27 H21 N5 O8 Zn'
_chemical_formula_weight         608.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 123.764(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.99(2)
_cell_length_b                   7.985(4)
_cell_length_c                   23.009(14)
_cell_measurement_reflns_used    6938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.1302
_cell_volume                     5192(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19490
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8582
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.3400
_exptl_crystal_size_mid          0.3300
_exptl_crystal_size_min          0.3100
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5759
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0533
_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)+(0.0916P)²+10.6043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                5174
_reflns_number_total             5759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001249c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_H-M      C2/c
_cod_database_code               7212512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.132048(11) 0.69236(4) 0.244179(17) 0.03538(13) Uani 1 1 d . . .
O1 O 0.16062(9) 0.5114(3) 0.22346(13) 0.0477(5) Uani 1 1 d . . .
O2 O 0.09130(10) 0.4980(3) 0.12192(15) 0.0612(7) Uani 1 1 d . . .
O3 O 0.19425(11) -0.2297(4) 0.16873(17) 0.0717(8) Uani 1 1 d . . .
O4 O 0.15411(10) -0.1642(4) 0.06032(17) 0.0692(8) Uani 1 1 d . . .
O5 O 0.27459(12) 0.1080(3) 0.01171(18) 0.0744(9) Uani 1 1 d . . .
O6 O 0.32833(10) -0.0665(4) 0.03425(17) 0.0689(8) Uani 1 1 d . . .
O7 O 0.31746(8) -0.6458(3) 0.19827(13) 0.0487(5) Uani 1 1 d . . .
O8 O 0.36194(12) -0.5589(3) 0.1622(2) 0.0791(10) Uani 1 1 d . . .
N1 N 0.09859(9) 0.5593(3) 0.28190(14) 0.0415(5) Uani 1 1 d . . .
N2 N -0.07895(9) -0.1587(3) 0.33130(13) 0.0387(5) Uani 1 1 d . . .
N3 N 0.21995(10) 0.0594(3) 0.05719(14) 0.0423(6) Uani 1 1 d . . .
N4 N 0.19094(10) -0.2007(3) 0.11474(16) 0.0456(6) Uani 1 1 d . . .
N5 N 0.29599(10) -0.0223(3) 0.03832(13) 0.0404(5) Uani 1 1 d . . .
C1 C 0.09408(13) 0.3936(4) 0.27254(18) 0.0481(7) Uani 1 1 d . . .
H1 H 0.1050 0.3423 0.2467 0.058 Uiso 1 1 calc R . .
C2 C 0.08241(15) 0.6277(5) 0.3175(2) 0.0578(9) Uani 1 1 d . . .
H2 H 0.0846 0.7457 0.3240 0.069 Uiso 1 1 calc R . .
C3 C 0.07441(16) 0.2942(5) 0.2985(2) 0.0603(10) Uani 1 1 d . A .
H3 H 0.0710 0.1774 0.2892 0.072 Uiso 1 1 calc R . .
C4 C 0.06269(17) 0.5350(6) 0.3450(2) 0.0707(12) Uani 1 1 d . A .
H4 H 0.0510 0.5892 0.3693 0.085 Uiso 1 1 calc R . .
C5 C 0.05971(17) 0.3624(6) 0.3377(2) 0.0695(12) Uani 1 1 d . . .
C6 C 0.0521(3) 0.2281(9) 0.3790(3) 0.0438(13) Uiso 0.50 1 d P A 1
C7 C 0.0404(2) 0.3109(7) 0.4280(3) 0.0438(13) Uiso 0.50 1 d PD A 1
C6' C 0.0287(4) 0.2895(12) 0.3601(5) 0.071(2) Uiso 0.50 1 d P A 2
C7' C 0.0625(4) 0.2193(13) 0.4284(6) 0.079(3) Uiso 0.50 1 d P A 2
C8 C 0.03743(17) 0.1687(6) 0.4709(2) 0.0699(11) Uiso 1 1 d D . .
C9 C -0.00400(14) 0.0512(5) 0.42339(17) 0.0551(9) Uani 1 1 d . A .
C10 C 0.00327(13) -0.1095(6) 0.4106(2) 0.0623(10) Uani 1 1 d . . .
H10 H 0.0346 -0.1521 0.4336 0.075 Uiso 1 1 calc R A .
C11 C -0.05070(14) 0.1021(4) 0.39055(19) 0.0541(8) Uani 1 1 d . . .
H11 H -0.0578 0.2104 0.3994 0.065 Uiso 1 1 calc R A .
C12 C -0.03421(13) -0.2093(4) 0.3649(2) 0.0538(8) Uani 1 1 d . A .
H12 H -0.0280 -0.3199 0.3568 0.065 Uiso 1 1 calc R . .
C13 C -0.08650(12) -0.0040(4) 0.34544(17) 0.0463(7) Uani 1 1 d . A .
H13 H -0.1182 0.0340 0.3231 0.056 Uiso 1 1 calc R . .
C14 C 0.13341(12) 0.4614(3) 0.16027(18) 0.0423(7) Uani 1 1 d . . .
C15 C 0.15579(11) 0.3489(3) 0.13397(16) 0.0377(6) Uani 1 1 d . . .
C16 C 0.19840(11) 0.2701(4) 0.17979(16) 0.0399(6) Uani 1 1 d . . .
H16 H 0.2137 0.2867 0.2287 0.048 Uiso 1 1 calc R . .
C17 C 0.13393(12) 0.3264(4) 0.06256(17) 0.0464(7) Uani 1 1 d . . .
H17 H 0.1044 0.3790 0.0306 0.056 Uiso 1 1 calc R . .
C18 C 0.21929(11) 0.1672(4) 0.15581(16) 0.0398(6) Uani 1 1 d . . .
H18 H 0.2481 0.1107 0.1879 0.048 Uiso 1 1 calc R . .
C19 C 0.15488(12) 0.2279(4) 0.03787(17) 0.0470(7) Uani 1 1 d . . .
H19 H 0.1402 0.2143 -0.0110 0.056 Uiso 1 1 calc R . .
C20 C 0.19773(11) 0.1481(3) 0.08479(15) 0.0373(6) Uani 1 1 d . . .
C21 C 0.24378(10) -0.0872(3) 0.08070(13) 0.0331(5) Uani 1 1 d . . .
C22 C 0.28114(10) -0.1317(3) 0.07309(13) 0.0341(5) Uani 1 1 d . . .
C23 C 0.23363(10) -0.2134(3) 0.11393(15) 0.0349(6) Uani 1 1 d . . .
C24 C 0.30620(11) -0.2799(3) 0.09889(15) 0.0372(6) Uani 1 1 d . . .
H24 H 0.3305 -0.3043 0.0916 0.045 Uiso 1 1 calc R . .
C25 C 0.25928(11) -0.3588(3) 0.14123(14) 0.0379(6) Uani 1 1 d . . .
H25 H 0.2513 -0.4362 0.1645 0.046 Uiso 1 1 calc R . .
C26 C 0.29676(11) -0.3925(3) 0.13480(15) 0.0373(6) Uani 1 1 d . . .
C27 C 0.32782(12) -0.5442(4) 0.16612(17) 0.0442(7) Uani 1 1 d . . .
H5 H 0.2299(15) 0.134(5) 0.036(2) 0.059(11) Uiso 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'
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'
H H 0.0000 0.0000 '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
O1 Zn1 O7 106.66(11) . 4_565
O1 Zn1 N2 123.26(11) . 2_565
O7 Zn1 N2 102.57(11) 4_565 2_565
O1 Zn1 N1 100.81(10) . .
O7 Zn1 N1 122.32(11) 4_565 .
N2 Zn1 N1 102.89(11) 2_565 .
C14 O1 Zn1 111.5(2) . .
C27 O7 Zn1 113.1(2) . 4_535
C2 N1 C1 117.2(3) . .
C2 N1 Zn1 124.0(2) . .
C1 N1 Zn1 118.8(2) . .
C12 N2 C13 116.9(3) . .
C12 N2 Zn1 120.0(2) . 2_545
C13 N2 Zn1 123.0(2) . 2_545
C21 N3 C20 127.1(2) . .
C21 N3 H5 116(3) . .
C20 N3 H5 110(3) . .
O3 N4 O4 124.1(3) . .
O3 N4 C23 118.3(3) . .
O4 N4 C23 117.6(3) . .
O6 N5 O5 121.6(3) . .
O6 N5 C22 118.5(2) . .
O5 N5 C22 119.8(2) . .
N1 C1 C3 122.9(3) . .
N1 C1 H1 118.5 . .
C3 C1 H1 118.5 . .
N1 C2 C4 122.6(3) . .
N1 C2 H2 118.7 . .
C4 C2 H2 118.7 . .
C5 C3 C1 120.3(3) . .
C5 C3 H3 119.9 . .
C1 C3 H3 119.9 . .
C2 C4 C5 120.2(4) . .
C2 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C3 C5 C4 116.7(3) . .
C3 C5 C6' 130.4(5) . .
C4 C5 C6' 110.9(5) . .
C3 C5 C6 112.2(4) . .
C4 C5 C6 129.8(4) . .
C6' C5 C6 31.0(4) . .
C7 C6 C5 110.6(5) . .
C6 C7 C8 106.7(5) . .
C7' C6' C5 103.6(8) . .
C6' C7' C8 112.0(8) . .
C9 C8 C7 110.8(4) . .
C9 C8 C7' 107.3(5) . .
C7 C8 C7' 37.8(4) . .
C10 C9 C11 116.5(3) . .
C10 C9 C8 121.5(4) . .
C11 C9 C8 122.0(4) . .
C12 C10 C9 120.6(4) . .
C12 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C13 C11 C9 119.9(3) . .
C13 C11 H11 120.0 . .
C9 C11 H11 120.0 . .
N2 C12 C10 123.0(3) . .
N2 C12 H12 118.5 . .
C10 C12 H12 118.5 . .
N2 C13 C11 123.1(3) . .
N2 C13 H13 118.5 . .
C11 C13 H13 118.5 . .
O2 C14 O1 124.1(3) . .
O2 C14 C15 120.1(3) . .
O1 C14 C15 115.9(3) . .
C16 C15 C17 119.3(3) . .
C16 C15 C14 121.0(3) . .
C17 C15 C14 119.7(3) . .
C15 C16 C18 121.2(3) . .
C15 C16 H16 119.4 . .
C18 C16 H16 119.4 . .
C19 C17 C15 120.2(3) . .
C19 C17 H17 119.9 . .
C15 C17 H17 119.9 . .
C20 C18 C16 119.1(3) . .
C20 C18 H18 120.5 . .
C16 C18 H18 120.5 . .
C17 C19 C20 119.9(3) . .
C17 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C18 C20 C19 120.4(3) . .
C18 C20 N3 121.5(3) . .
C19 C20 N3 118.0(3) . .
N3 C21 C23 124.0(3) . .
N3 C21 C22 123.0(2) . .
C23 C21 C22 113.0(2) . .
C24 C22 C21 122.7(3) . .
C24 C22 N5 115.5(2) . .
C21 C22 N5 121.7(2) . .
C25 C23 C21 124.3(3) . .
C25 C23 N4 115.7(2) . .
C21 C23 N4 119.8(2) . .
C26 C24 C22 121.6(3) . .
C26 C24 H24 119.2 . .
C22 C24 H24 119.2 . .
C23 C25 C26 120.1(3) . .
C23 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C24 C26 C25 118.2(3) . .
C24 C26 C27 118.6(3) . .
C25 C26 C27 123.2(3) . .
O8 C27 O7 124.3(3) . .
O8 C27 C26 119.2(3) . .
O7 C27 C26 116.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.942(2) .
Zn1 O7 1.960(2) 4_565
Zn1 N2 2.050(3) 2_565
Zn1 N1 2.067(3) .
O1 C14 1.278(4) .
O2 C14 1.228(4) .
O3 N4 1.206(4) .
O4 N4 1.216(4) .
O5 N5 1.222(3) .
O6 N5 1.207(3) .
O7 C27 1.273(4) .
O7 Zn1 1.960(2) 4_535
O8 C27 1.218(4) .
N1 C2 1.331(4) .
N1 C1 1.336(4) .
N2 C12 1.329(5) .
N2 C13 1.338(4) .
N2 Zn1 2.050(3) 2_545
N3 C21 1.353(3) .
N3 C20 1.417(3) .
N3 H5 0.94(4) .
N4 C23 1.465(4) .
N5 C22 1.452(4) .
C1 C3 1.370(5) .
C1 H1 0.9500 .
C2 C4 1.368(5) .
C2 H2 0.9500 .
C3 C5 1.363(6) .
C3 H3 0.9500 .
C4 C5 1.386(6) .
C4 H4 0.9500 .
C5 C6' 1.523(11) .
C5 C6 1.547(7) .
C6 C7 1.537(9) .
C7 C8 1.545(6) .
C6' C7' 1.448(15) .
C7' C8 1.664(12) .
C8 C9 1.532(6) .
C9 C10 1.370(6) .
C9 C11 1.386(6) .
C10 C12 1.369(5) .
C10 H10 0.9500 .
C11 C13 1.368(5) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.505(4) .
C15 C16 1.381(4) .
C15 C17 1.388(5) .
C16 C18 1.385(4) .
C16 H16 0.9500 .
C17 C19 1.378(4) .
C17 H17 0.9500 .
C18 C20 1.378(4) .
C18 H18 0.9500 .
C19 C20 1.395(4) .
C19 H19 0.9500 .
C21 C23 1.419(4) .
C21 C22 1.420(4) .
C22 C24 1.384(4) .
C23 C25 1.376(4) .
C24 C26 1.375(4) .
C24 H24 0.9500 .
C25 C26 1.388(4) .
C25 H25 0.9500 .
C26 C27 1.502(4) .
