#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180216 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/02/7110215.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_7110215
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           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-97
_cell_angle_alpha                88.609(3)
_cell_angle_beta                 70.855(3)
_cell_angle_gamma                79.324(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2881(15)
_cell_length_b                   11.0671(16)
_cell_length_c                   11.2031(16)
_cell_measurement_reflns_used    2644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.36
_cell_volume                     1183.3(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15217
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.9382
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0522
_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)+(0.0635P)²+0.3217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                4422
_reflns_number_total             5435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47816e.txt
_cod_data_source_block           Compound1
_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      P-1
_cod_database_code               7110215
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.57187(3) 0.61433(3) 0.58818(3) 0.01148(12) Uani 1 1 d .
O1 O 0.6883(2) 0.7479(2) 0.6406(2) 0.0195(5) Uani 1 1 d .
O2 O 0.5185(2) 0.6775(2) 0.7823(2) 0.0190(5) Uani 1 1 d .
O3 O 0.4164(2) 0.50854(19) 0.6392(2) 0.0185(5) Uani 1 1 d .
O4 O 0.3065(2) 0.37055(19) 0.59596(19) 0.0155(5) Uani 1 1 d .
N1 N 0.7135(3) 0.4550(2) 0.6127(2) 0.0143(5) Uani 1 1 d .
C1 C 0.6732(3) 0.3704(3) 0.6979(3) 0.0193(7) Uani 1 1 d .
H1 H 0.5800 0.3862 0.7553 0.023 Uiso 1 1 calc R
C2 C 0.7592(3) 0.2626(3) 0.7064(3) 0.0188(7) Uani 1 1 d .
H2 H 0.7248 0.2052 0.7677 0.023 Uiso 1 1 calc R
C3 C 0.8964(3) 0.2374(3) 0.6255(3) 0.0177(7) Uani 1 1 d .
C4 C 0.9402(3) 0.3267(3) 0.5392(3) 0.0180(7) Uani 1 1 d .
H4 H 1.0339 0.3147 0.4830 0.022 Uiso 1 1 calc R
C5 C 0.8475(3) 0.4310(3) 0.5361(3) 0.0151(6) Uani 1 1 d .
H5 H 0.8795 0.4904 0.4763 0.018 Uiso 1 1 calc R
N2 N 1.4128(3) -0.2400(2) 0.5636(2) 0.0153(5) Uani 1 1 d .
C6 C 1.2793(3) -0.2248(3) 0.6403(3) 0.0155(6) Uani 1 1 d .
H6 H 1.2526 -0.2871 0.6982 0.019 Uiso 1 1 calc R
C7 C 1.1795(3) -0.1239(3) 0.6394(3) 0.0155(6) Uani 1 1 d .
H7 H 1.0858 -0.1189 0.6942 0.019 Uiso 1 1 calc R
C8 C 1.2150(3) -0.0289(3) 0.5584(3) 0.0161(6) Uani 1 1 d .
C9 C 1.3530(3) -0.0470(3) 0.4758(3) 0.0166(6) Uani 1 1 d .
H9 H 1.3820 0.0128 0.4155 0.020 Uiso 1 1 calc R
C10 C 1.4468(3) -0.1511(3) 0.4818(3) 0.0157(6) Uani 1 1 d .
H10 H 1.5403 -0.1606 0.4253 0.019 Uiso 1 1 calc R
C11 C 0.9872(3) 0.1210(3) 0.6301(3) 0.0209(7) Uani 1 1 d .
H11 H 0.9478 0.0631 0.6883 0.025 Uiso 1 1 calc R
C12 C 1.1221(3) 0.0892(3) 0.5584(3) 0.0178(7) Uani 1 1 d .
H12 H 1.1613 0.1487 0.5023 0.021 Uiso 1 1 calc R
C13 C 0.6114(3) 0.7423(3) 0.7532(3) 0.0135(6) Uani 1 1 d .
C14 C 0.6315(3) 0.8143(3) 0.8557(3) 0.0131(6) Uani 1 1 d .
C15 C 0.5550(3) 0.8019(3) 0.9817(3) 0.0159(6) Uani 1 1 d .
H15 H 0.4873 0.7501 1.0030 0.019 Uiso 1 1 calc R
C16 C 0.5775(3) 0.8651(3) 1.0763(3) 0.0189(7) Uani 1 1 d .
H16 H 0.5246 0.8564 1.1621 0.023 Uiso 1 1 calc R
C17 C 0.6760(3) 0.9409(3) 1.0475(3) 0.0197(7) Uani 1 1 d .
C18 C 0.7513(3) 0.9532(3) 0.9219(3) 0.0195(7) Uani 1 1 d .
H18 H 0.8186 1.0054 0.9006 0.023 Uiso 1 1 calc R
C19 C 0.7298(3) 0.8901(3) 0.8265(3) 0.0148(6) Uani 1 1 d .
H19 H 0.7828 0.8989 0.7407 0.018 Uiso 1 1 calc R
C20 C 0.7020(4) 1.0063(3) 1.1513(3) 0.0295(8) Uani 1 1 d .
H20A H 0.7898 0.9644 1.1623 0.044 Uiso 1 1 calc R
H20B H 0.6245 1.0055 1.2304 0.044 Uiso 1 1 calc R
H20C H 0.7088 1.0916 1.1288 0.044 Uiso 1 1 calc R
C21 C 0.3331(3) 0.4350(3) 0.6741(3) 0.0108(6) Uani 1 1 d .
C22 C 0.2625(3) 0.4238(3) 0.8119(3) 0.0112(6) Uani 1 1 d .
C23 C 0.1662(3) 0.3452(3) 0.8548(3) 0.0154(6) Uani 1 1 d .
H23 H 0.1467 0.2973 0.7957 0.018 Uiso 1 1 calc R
C24 C 0.0996(3) 0.3370(3) 0.9826(3) 0.0180(7) Uani 1 1 d .
H24 H 0.0343 0.2834 1.0106 0.022 Uiso 1 1 calc R
C25 C 0.1262(3) 0.4061(3) 1.0717(3) 0.0172(7) Uani 1 1 d .
C26 C 0.2229(3) 0.4839(3) 1.0270(3) 0.0184(7) Uani 1 1 d .
H26 H 0.2434 0.5313 1.0859 0.022 Uiso 1 1 calc R
C27 C 0.2894(3) 0.4936(3) 0.8993(3) 0.0158(6) Uani 1 1 d .
H27 H 0.3537 0.5480 0.8712 0.019 Uiso 1 1 calc R
C28 C 0.0540(4) 0.3995(3) 1.2107(3) 0.0256(8) Uani 1 1 d .
H28A H -0.0131 0.3439 1.2252 0.038 Uiso 1 1 calc R
H28B H 0.0043 0.4818 1.2461 0.038 Uiso 1 1 calc R
H28C H 0.1236 0.3685 1.2518 0.038 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 122.92(8) 2_666 .
O4 Zn1 N1 92.43(9) 2_666 .
O3 Zn1 N1 87.51(9) . .
O4 Zn1 N2 89.66(9) 2_666 1_465
O3 Zn1 N2 85.92(9) . 1_465
N1 Zn1 N2 173.20(9) . 1_465
O4 Zn1 O2 145.90(8) 2_666 .
O3 Zn1 O2 91.04(8) . .
N1 Zn1 O2 92.05(9) . .
N2 Zn1 O2 89.84(9) 1_465 .
O4 Zn1 O1 86.62(8) 2_666 .
O3 Zn1 O1 150.39(8) . .
N1 Zn1 O1 93.77(9) . .
N2 Zn1 O1 92.81(9) 1_465 .
O2 Zn1 O1 59.36(8) . .
O4 Zn1 C13 116.32(9) 2_666 .
O3 Zn1 C13 120.68(9) . .
N1 Zn1 C13 93.13(9) . .
N2 Zn1 C13 91.74(9) 1_465 .
O2 Zn1 C13 29.64(9) . .
O1 Zn1 C13 29.72(8) . .
C13 O1 Zn1 87.14(17) . .
C13 O2 Zn1 91.94(18) . .
C21 O3 Zn1 172.9(2) . .
C21 O4 Zn1 113.24(18) . 2_666
C1 N1 C5 116.3(3) . .
C1 N1 Zn1 122.9(2) . .
C5 N1 Zn1 120.6(2) . .
N1 C1 C2 123.5(3) . .
C1 C2 C3 119.8(3) . .
C2 C3 C4 116.9(3) . .
C2 C3 C11 120.4(3) . .
C4 C3 C11 122.7(3) . .
C5 C4 C3 119.5(3) . .
N1 C5 C4 123.9(3) . .
C6 N2 C10 116.9(3) . .
C6 N2 Zn1 121.6(2) . 1_645
C10 N2 Zn1 121.0(2) . 1_645
N2 C6 C7 123.3(3) . .
C6 C7 C8 120.2(3) . .
C7 C8 C9 116.2(3) . .
C7 C8 C12 125.3(3) . .
C9 C8 C12 118.4(3) . .
C10 C9 C8 120.1(3) . .
N2 C10 C9 123.2(3) . .
C12 C11 C3 125.0(3) . .
C11 C12 C8 126.1(3) . .
O2 C13 O1 121.6(3) . .
O2 C13 C14 119.1(3) . .
O1 C13 C14 119.4(3) . .
O2 C13 Zn1 58.43(15) . .
O1 C13 Zn1 63.13(16) . .
C14 C13 Zn1 177.3(2) . .
C19 C14 C15 119.2(3) . .
C19 C14 C13 120.6(3) . .
C15 C14 C13 120.2(3) . .
C16 C15 C14 120.0(3) . .
C15 C16 C17 121.0(3) . .
C18 C17 C16 118.6(3) . .
C18 C17 C20 120.9(3) . .
C16 C17 C20 120.5(3) . .
C17 C18 C19 120.8(3) . .
C14 C19 C18 120.4(3) . .
O3 C21 O4 122.2(3) . .
O3 C21 C22 118.7(3) . .
O4 C21 C22 119.0(2) . .
C27 C22 C23 119.2(3) . .
C27 C22 C21 120.2(3) . .
C23 C22 C21 120.6(3) . .
C24 C23 C22 120.1(3) . .
C23 C24 C25 121.3(3) . .
C24 C25 C26 117.7(3) . .
C24 C25 C28 122.1(3) . .
C26 C25 C28 120.2(3) . .
C27 C26 C25 121.5(3) . .
C26 C27 C22 120.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.054(2) 2_666
Zn1 O3 2.078(2) .
Zn1 N1 2.143(3) .
Zn1 N2 2.157(3) 1_465
Zn1 O2 2.161(2) .
Zn1 O1 2.264(2) .
Zn1 C13 2.535(3) .
O1 C13 1.258(4) .
O2 C13 1.254(4) .
O3 C21 1.254(3) .
O4 C21 1.268(4) .
O4 Zn1 2.054(2) 2_666
N1 C1 1.342(4) .
N1 C5 1.345(4) .
C1 C2 1.369(4) .
C2 C3 1.386(4) .
C3 C4 1.395(4) .
C3 C11 1.455(4) .
C4 C5 1.362(4) .
N2 C6 1.341(4) .
N2 C10 1.343(4) .
N2 Zn1 2.157(3) 1_645
C6 C7 1.372(4) .
C7 C8 1.393(4) .
C8 C9 1.398(4) .
C8 C12 1.470(4) .
C9 C10 1.375(4) .
C11 C12 1.341(5) .
C13 C14 1.502(4) .
C14 C19 1.384(4) .
C14 C15 1.390(4) .
C15 C16 1.387(4) .
C16 C17 1.387(5) .
C17 C18 1.383(5) .
C17 C20 1.504(4) .
C18 C19 1.389(4) .
C21 C22 1.489(4) .
C22 C27 1.387(4) .
C22 C23 1.399(4) .
C23 C24 1.379(4) .
C24 C25 1.396(5) .
C25 C26 1.398(4) .
C25 C28 1.496(4) .
C26 C27 1.379(4) .
