#------------------------------------------------------------------------------
#$Date: 2016-03-26 11:50:16 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180216 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/02/7110216.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_7110216
loop_
_publ_author_name
'Anjana Chanthapally'
'Wei Ting Oh'
'Jagadese J. Vittal'
_publ_section_title
;
 Photoreactivity of polymorphs of a ladder polymer with criss-cross and
 parallel orientations of C[double bond, length as m-dash]C bonds
;
_journal_name_full               Chem.Commun.
_journal_page_first              451
_journal_paper_doi               10.1039/c3cc47816e
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C28 H24 N2 O4 Zn'
_chemical_formula_weight         517.86
_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                 102.617(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.6758(14)
_cell_length_b                   13.6884(12)
_cell_length_c                   22.957(2)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.04
_cell_measurement_theta_min      2.31
_cell_volume                     4807.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16582
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.9200
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0506
_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)+(0.0643P)²+2.4280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                4360
_reflns_number_total             5519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47816e.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7110216
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
Zn1 Zn 0.59648(2) 0.40393(2) 0.205165(14) 0.00973(12) Uani 1 1 d .
O1 O 0.60020(14) 0.39360(14) 0.11219(10) 0.0175(5) Uani 1 1 d .
O2 O 0.72690(14) 0.39352(15) 0.17616(9) 0.0198(5) Uani 1 1 d .
O3 O 0.46084(13) 0.40293(15) 0.18323(9) 0.0179(5) Uani 1 1 d .
O4 O 0.33341(13) 0.41299(14) 0.20868(9) 0.0143(4) Uani 1 1 d .
N1 N 0.59247(15) 0.24733(18) 0.21253(10) 0.0121(5) Uani 1 1 d .
C1 C 0.52806(18) 0.1932(2) 0.17901(12) 0.0115(6) Uani 1 1 d .
H1 H 0.4805 0.2258 0.1538 0.014 Uiso 1 1 calc R
C2 C 0.52831(19) 0.0928(2) 0.17987(13) 0.0127(6) Uani 1 1 d .
H2 H 0.4813 0.0578 0.1556 0.015 Uiso 1 1 calc R
C3 C 0.59706(18) 0.0419(2) 0.21602(12) 0.0111(6) Uani 1 1 d .
C4 C 0.6629(2) 0.0989(2) 0.25142(13) 0.0144(6) Uani 1 1 d .
H4 H 0.7108 0.0683 0.2776 0.017 Uiso 1 1 calc R
C5 C 0.65812(18) 0.1994(2) 0.24816(12) 0.0135(6) Uani 1 1 d .
H5 H 0.7036 0.2365 0.2724 0.016 Uiso 1 1 calc R
N2 N 0.58527(15) -0.43911(18) 0.19887(10) 0.0139(5) Uani 1 1 d .
C6 C 0.62139(19) -0.3789(2) 0.24369(13) 0.0143(6) Uani 1 1 d .
H6 H 0.6540 -0.4072 0.2795 0.017 Uiso 1 1 calc R
C7 C 0.61404(19) -0.2791(2) 0.24087(13) 0.0159(6) Uani 1 1 d .
H7 H 0.6411 -0.2401 0.2740 0.019 Uiso 1 1 calc R
C8 C 0.56652(18) -0.2353(2) 0.18901(13) 0.0137(6) Uani 1 1 d .
C9 C 0.5282(2) -0.2972(2) 0.14290(13) 0.0186(7) Uani 1 1 d .
H9 H 0.4944 -0.2709 0.1069 0.022 Uiso 1 1 calc R
C10 C 0.5389(2) -0.3971(2) 0.14914(13) 0.0180(7) Uani 1 1 d .
H10 H 0.5123 -0.4379 0.1168 0.022 Uiso 1 1 calc R
C11 C 0.60481(19) -0.0644(2) 0.21951(13) 0.0149(6) Uani 1 1 d .
H12 H 0.6486 -0.0901 0.2511 0.018 Uiso 1 1 calc R
C12 C 0.55654(19) -0.1295(2) 0.18286(13) 0.0150(6) Uani 1 1 d .
H13 H 0.5129 -0.1052 0.1507 0.018 Uiso 1 1 calc R
C13 C 0.6825(2) 0.38957(19) 0.12339(13) 0.0134(6) Uani 1 1 d .
C14 C 0.72810(19) 0.3813(2) 0.07249(13) 0.0136(6) Uani 1 1 d .
C15 C 0.8181(2) 0.3808(2) 0.08322(14) 0.0180(7) Uani 1 1 d .
H3 H 0.8512 0.3843 0.1231 0.022 Uiso 1 1 calc R
C16 C 0.8607(2) 0.3751(2) 0.03630(16) 0.0239(7) Uani 1 1 d .
H16 H 0.9228 0.3749 0.0444 0.029 Uiso 1 1 calc R
C17 C 0.8134(2) 0.3698(2) -0.02248(15) 0.0243(8) Uani 1 1 d .
C18 C 0.7227(2) 0.3697(2) -0.03287(14) 0.0243(8) Uani 1 1 d .
H18 H 0.6894 0.3654 -0.0727 0.029 Uiso 1 1 calc R
C19 C 0.6800(2) 0.3757(2) 0.01392(13) 0.0170(6) Uani 1 1 d .
H19 H 0.6179 0.3760 0.0060 0.020 Uiso 1 1 calc R
C20 C 0.8605(3) 0.3641(3) -0.07261(17) 0.0389(10) Uani 1 1 d .
H20A H 0.8977 0.4219 -0.0718 0.058 Uiso 1 1 calc R
H20B H 0.8178 0.3615 -0.1108 0.058 Uiso 1 1 calc R
H20C H 0.8969 0.3052 -0.0681 0.058 Uiso 1 1 calc R
C21 C 0.37985(18) 0.40515(18) 0.17019(12) 0.0095(6) Uani 1 1 d .
C22 C 0.33391(19) 0.39669(19) 0.10607(13) 0.0124(6) Uani 1 1 d .
C23 C 0.3825(2) 0.3881(2) 0.06227(13) 0.0178(7) Uani 1 1 d .
H23 H 0.4446 0.3896 0.0730 0.021 Uiso 1 1 calc R
C24 C 0.3402(3) 0.3773(2) 0.00301(14) 0.0259(8) Uani 1 1 d .
H24 H 0.3738 0.3717 -0.0266 0.031 Uiso 1 1 calc R
C25 C 0.2499(3) 0.3745(2) -0.01406(14) 0.0272(8) Uani 1 1 d .
C26 C 0.2021(2) 0.3824(2) 0.02985(16) 0.0289(9) Uani 1 1 d .
H26 H 0.1401 0.3801 0.0190 0.035 Uiso 1 1 calc R
C27 C 0.2434(2) 0.3936(2) 0.08969(15) 0.0205(7) Uani 1 1 d .
H27 H 0.2096 0.3991 0.1192 0.025 Uiso 1 1 calc R
C28 C 0.2048(3) 0.3628(3) -0.07908(16) 0.0458(12) Uani 1 1 d .
H28A H 0.2404 0.3213 -0.0992 0.069 Uiso 1 1 calc R
H28B H 0.1972 0.4271 -0.0983 0.069 Uiso 1 1 calc R
H28C H 0.1474 0.3325 -0.0818 0.069 Uiso 1 1 calc R
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
O4 Zn1 O3 122.72(8) 2_655 .
O4 Zn1 N1 90.18(8) 2_655 .
O3 Zn1 N1 88.08(8) . .
O4 Zn1 O1 146.87(9) 2_655 .
O3 Zn1 O1 90.41(8) . .
N1 Zn1 O1 91.14(8) . .
O4 Zn1 N2 91.32(8) 2_655 1_565
O3 Zn1 N2 85.77(8) . 1_565
N1 Zn1 N2 173.49(9) . 1_565
O1 Zn1 N2 91.06(8) . 1_565
O4 Zn1 O2 87.69(8) 2_655 .
O3 Zn1 O2 149.54(8) . .
N1 Zn1 O2 90.23(8) . .
O1 Zn1 O2 59.20(8) . .
N2 Zn1 O2 96.16(8) 1_565 .
O4 Zn1 C13 117.28(9) 2_655 .
O3 Zn1 C13 119.99(9) . .
N1 Zn1 C13 90.59(9) . .
O1 Zn1 C13 29.62(9) . .
N2 Zn1 C13 94.35(9) 1_565 .
O2 Zn1 C13 29.59(8) . .
C13 O1 Zn1 92.80(18) . .
C13 O2 Zn1 86.62(18) . .
C21 O3 Zn1 178.2(2) . .
C21 O4 Zn1 113.59(18) . 2_655
C5 N1 C1 117.3(2) . .
C5 N1 Zn1 120.30(19) . .
C1 N1 Zn1 122.23(19) . .
N1 C1 C2 122.8(3) . .
C1 C2 C3 120.5(3) . .
C2 C3 C4 116.2(3) . .
C2 C3 C11 125.1(3) . .
C4 C3 C11 118.7(3) . .
C5 C4 C3 119.9(3) . .
N1 C5 C4 123.2(3) . .
C10 N2 C6 116.7(3) . .
C10 N2 Zn1 120.29(19) . 1_545
C6 N2 Zn1 123.0(2) . 1_545
N2 C6 C7 123.9(3) . .
C6 C7 C8 119.5(3) . .
C9 C8 C7 116.8(3) . .
C9 C8 C12 120.9(3) . .
C7 C8 C12 122.4(3) . .
C10 C9 C8 120.2(3) . .
N2 C10 C9 122.9(3) . .
C12 C11 C3 126.8(3) . .
C11 C12 C8 124.4(3) . .
O2 C13 O1 121.4(3) . .
O2 C13 C14 119.6(3) . .
O1 C13 C14 119.0(3) . .
O2 C13 Zn1 63.79(16) . .
O1 C13 Zn1 57.59(15) . .
C14 C13 Zn1 176.6(2) . .
C15 C14 C19 119.3(3) . .
C15 C14 C13 120.3(3) . .
C19 C14 C13 120.4(3) . .
C14 C15 C16 120.6(3) . .
C15 C16 C17 120.7(3) . .
C18 C17 C16 118.4(3) . .
C18 C17 C20 121.7(3) . .
C16 C17 C20 119.9(3) . .
C19 C18 C17 121.0(3) . .
C18 C19 C14 120.0(3) . .
O3 C21 O4 123.2(3) . .
O3 C21 C22 118.9(3) . .
O4 C21 C22 117.8(2) . .
C27 C22 C23 119.4(3) . .
C27 C22 C21 120.9(3) . .
C23 C22 C21 119.7(3) . .
C24 C23 C22 119.8(3) . .
C25 C24 C23 121.5(3) . .
C24 C25 C26 118.3(3) . .
C24 C25 C28 120.7(4) . .
C26 C25 C28 121.0(4) . .
C25 C26 C27 121.2(3) . .
C22 C27 C26 119.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.046(2) 2_655
Zn1 O3 2.075(2) .
Zn1 N1 2.152(2) .
Zn1 O1 2.153(2) .
Zn1 N2 2.158(3) 1_565
Zn1 O2 2.289(2) .
Zn1 C13 2.547(3) .
O1 C13 1.260(4) .
O2 C13 1.260(4) .
O3 C21 1.240(3) .
O4 C21 1.266(3) .
O4 Zn1 2.046(2) 2_655
N1 C5 1.338(4) .
N1 C1 1.350(3) .
C1 C2 1.374(4) .
C2 C3 1.395(4) .
C3 C4 1.403(4) .
C3 C11 1.462(4) .
C4 C5 1.379(4) .
N2 C10 1.341(4) .
N2 C6 1.343(4) .
N2 Zn1 2.158(3) 1_545
C6 C7 1.372(4) .
C7 C8 1.395(4) .
C8 C9 1.387(4) .
C8 C12 1.460(4) .
C9 C10 1.381(4) .
C11 C12 1.340(4) .
C13 C14 1.502(4) .
C14 C15 1.378(4) .
C14 C19 1.393(4) .
C15 C16 1.388(4) .
C16 C17 1.392(5) .
C17 C18 1.390(5) .
C17 C20 1.499(4) .
C18 C19 1.386(4) .
C21 C22 1.495(4) .
C22 C27 1.387(4) .
C22 C23 1.393(4) .
C23 C24 1.385(4) .
C24 C25 1.384(5) .
C25 C26 1.385(6) .
C25 C28 1.514(4) .
C26 C27 1.393(5) .
