#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:23:49 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/62/7236290.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_7236290
loop_
_publ_author_name
'Meng, Xiang-min'
'Zhang, Xia'
'Qi, Peng-fei'
'Zong, Zi-ao'
'Jin, Fan'
'Fan, Yu-hua'
_publ_section_title
;
 Syntheses, structures, luminescent and photocatalytic properties of
 various polymers based on a “V”-shaped dicarboxylic acid
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              4855
_journal_paper_doi               10.1039/C6RA27509E
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C58 H40 N4 O8 Zn'
_chemical_formula_weight         986.31
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2015-04-22 deposited with the CCDC.
2017-01-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.515(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.919(3)
_cell_length_b                   6.8673(5)
_cell_length_c                   21.6901(19)
_cell_measurement_reflns_used    2495
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.832
_cell_measurement_theta_min      2.646
_cell_volume                     4461.3(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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10537
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.9352
_exptl_absorpt_correction_T_min  0.8969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0438
_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)+(0.0516P)²+0.5124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                2633
_reflns_number_total             3913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra27509e2.cif
_cod_data_source_block           150420d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4461.4(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7236290
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 0.5000 0.59280(7) 0.7500 0.03156(17) Uani 1 2 d S
N1 N 0.59689(8) 0.9743(4) 0.88152(13) 0.0343(6) Uani 1 1 d .
N2 N 0.54154(8) 0.7842(4) 0.81737(12) 0.0341(6) Uani 1 1 d .
O1 O 0.52188(7) 0.4354(3) 0.69597(11) 0.0449(6) Uani 1 1 d .
O2 O 0.58855(7) 0.4152(3) 0.78140(11) 0.0482(6) Uani 1 1 d .
O3 O 0.83195(7) -0.9513(3) 0.69514(13) 0.0620(7) Uani 1 1 d .
H3 H 0.8532 -1.0265 0.7070 0.093 Uiso 1 1 calc R
O4 O 0.79394(8) -1.2249(4) 0.68487(14) 0.0665(8) Uani 1 1 d .
C1 C 0.58499(10) 0.8111(5) 0.84405(15) 0.0343(8) Uani 1 1 d .
H1 H 0.6051 0.7271 0.8377 0.041 Uiso 1 1 calc R
C2 C 0.52525(11) 0.9383(6) 0.8399(2) 0.0655(12) Uani 1 1 d .
H2 H 0.4953 0.9587 0.8302 0.079 Uiso 1 1 calc R
C3 C 0.55897(12) 1.0565(6) 0.8784(2) 0.0663(13) Uani 1 1 d .
H3A H 0.5565 1.1723 0.8988 0.080 Uiso 1 1 calc R
C4 C 0.64139(10) 1.0518(4) 0.91612(15) 0.0330(8) Uani 1 1 d .
C5 C 0.64705(11) 1.2371(5) 0.93986(19) 0.0511(10) Uani 1 1 d .
H5 H 0.6223 1.3128 0.9339 0.061 Uiso 1 1 calc R
C6 C 0.68947(11) 1.3139(5) 0.97289(18) 0.0562(11) Uani 1 1 d .
H6 H 0.6926 1.4409 0.9891 0.067 Uiso 1 1 calc R
C7 C 0.72721(9) 1.2079(5) 0.98258(15) 0.0347(8) Uani 1 1 d .
C8 C 0.71995(11) 1.0213(5) 0.95819(19) 0.0542(10) Uani 1 1 d .
H8 H 0.7445 0.9446 0.9638 0.065 Uiso 1 1 calc R
C9 C 0.67807(11) 0.9420(5) 0.92578(19) 0.0559(11) Uani 1 1 d .
H9 H 0.6747 0.8140 0.9105 0.067 Uiso 1 1 calc R
C10 C 0.56114(10) 0.3641(4) 0.72481(16) 0.0340(8) Uani 1 1 d .
C11 C 0.57209(9) 0.2052(4) 0.68755(15) 0.0306(7) Uani 1 1 d .
C12 C 0.55006(10) 0.1861(5) 0.61822(16) 0.0399(8) Uani 1 1 d .
H12 H 0.5301 0.2822 0.5933 0.048 Uiso 1 1 calc R
C13 C 0.55714(10) 0.0267(5) 0.58512(16) 0.0393(8) Uani 1 1 d .
H13 H 0.5425 0.0191 0.5382 0.047 Uiso 1 1 calc R
C14 C 0.58573(9) -0.1223(4) 0.62056(15) 0.0323(7) Uani 1 1 d .
C15 C 0.60934(10) -0.0968(5) 0.69038(15) 0.0398(8) Uani 1 1 d .
H15 H 0.6296 -0.1917 0.7156 0.048 Uiso 1 1 calc R
C16 C 0.60329(10) 0.0663(5) 0.72269(16) 0.0387(8) Uani 1 1 d .
H16 H 0.6205 0.0828 0.7688 0.046 Uiso 1 1 calc R
C17 C 0.79483(11) -1.0508(5) 0.68207(17) 0.0416(8) Uani 1 1 d .
C18 C 0.75445(10) -0.9246(5) 0.65984(16) 0.0387(8) Uani 1 1 d .
C19 C 0.75718(11) -0.7245(5) 0.67137(18) 0.0481(9) Uani 1 1 d .
H19 H 0.7848 -0.6663 0.6955 0.058 Uiso 1 1 calc R
C20 C 0.71895(11) -0.6129(5) 0.64698(16) 0.0449(9) Uani 1 1 d .
H20 H 0.7211 -0.4800 0.6561 0.054 Uiso 1 1 calc R
C21 C 0.67730(10) -0.6941(5) 0.60907(15) 0.0340(8) Uani 1 1 d .
C22 C 0.67555(10) -0.8934(5) 0.59921(17) 0.0429(8) Uani 1 1 d .
H22 H 0.6481 -0.9522 0.5748 0.052 Uiso 1 1 calc R
C23 C 0.71324(11) -1.0066(5) 0.62443(17) 0.0438(9) Uani 1 1 d .
H23 H 0.7108 -1.1405 0.6175 0.053 Uiso 1 1 calc R
C24 C 0.59162(10) -0.2976(5) 0.58529(15) 0.0336(8) Uani 1 1 d .
C25 C 0.63054(9) -0.4091(5) 0.61180(15) 0.0348(7) Uani 1 1 d .
H25 H 0.6534 -0.3718 0.6527 0.042 Uiso 1 1 calc R
C26 C 0.63637(10) -0.5735(5) 0.57932(15) 0.0340(7) Uani 1 1 d .
C27 C 0.60226(11) -0.6244(5) 0.51708(16) 0.0417(8) Uani 1 1 d .
H27 H 0.6057 -0.7320 0.4937 0.050 Uiso 1 1 calc R
C28 C 0.56349(11) -0.5168(5) 0.48992(16) 0.0440(9) Uani 1 1 d .
H28 H 0.5410 -0.5522 0.4484 0.053 Uiso 1 1 calc R
C29 C 0.55801(10) -0.3565(5) 0.52418(15) 0.0413(9) Uani 1 1 d .
H29 H 0.5314 -0.2869 0.5060 0.050 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
O1 Zn1 O1 112.25(14) . 2_656
O1 Zn1 N2 119.38(9) . .
O1 Zn1 N2 103.61(9) 2_656 .
O1 Zn1 N2 103.61(9) . 2_656
O1 Zn1 N2 119.38(9) 2_656 2_656
N2 Zn1 N2 98.74(14) . 2_656
C1 N1 C3 106.7(3) . .
C1 N1 C4 126.9(3) . .
C3 N1 C4 126.3(3) . .
C1 N2 C2 104.5(3) . .
C1 N2 Zn1 134.2(2) . .
C2 N2 Zn1 121.0(2) . .
C10 O1 Zn1 118.1(2) . .
C17 O3 H3 109.5 . .
N2 C1 N1 112.0(3) . .
N2 C1 H1 124.0 . .
N1 C1 H1 124.0 . .
C3 C2 N2 110.1(3) . .
C3 C2 H2 125.0 . .
N2 C2 H2 125.0 . .
N1 C3 C2 106.7(3) . .
N1 C3 H3A 126.7 . .
C2 C3 H3A 126.7 . .
C5 C4 C9 119.1(3) . .
C5 C4 N1 119.6(3) . .
C9 C4 N1 121.3(3) . .
C4 C5 C6 120.3(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C7 C6 C5 122.0(3) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C8 C7 C6 115.7(3) . .
C8 C7 C7 122.5(4) . 7_677
C6 C7 C7 121.8(4) . 7_677
C7 C8 C9 123.1(3) . .
C7 C8 H8 118.4 . .
C9 C8 H8 118.4 . .
C4 C9 C8 119.7(3) . .
C4 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
O2 C10 O1 123.5(3) . .
O2 C10 C11 120.4(3) . .
O1 C10 C11 116.0(3) . .
C16 C11 C12 118.2(3) . .
C16 C11 C10 120.0(3) . .
C12 C11 C10 121.7(3) . .
C11 C12 C13 121.1(3) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C14 121.3(3) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C13 C14 C15 116.9(3) . .
C13 C14 C24 121.2(3) . .
C15 C14 C24 121.9(3) . .
C16 C15 C14 121.3(3) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C11 C16 C15 120.9(3) . .
C11 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
O4 C17 O3 122.9(3) . .
O4 C17 C18 124.0(3) . .
O3 C17 C18 112.9(3) . .
C23 C18 C19 118.7(3) . .
C23 C18 C17 119.0(3) . .
C19 C18 C17 122.2(3) . .
C20 C19 C18 119.9(3) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 121.6(3) . .
C19 C20 H20 119.2 . .
C21 C20 H20 119.2 . .
C22 C21 C20 117.1(3) . .
C22 C21 C26 120.9(3) . .
C20 C21 C26 121.9(3) . .
C23 C22 C21 121.8(3) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C22 C23 C18 120.8(3) . .
C22 C23 H23 119.6 . .
C18 C23 H23 119.6 . .
C29 C24 C25 117.7(3) . .
C29 C24 C14 120.4(3) . .
C25 C24 C14 121.9(3) . .
C26 C25 C24 122.3(3) . .
C26 C25 H25 118.8 . .
C24 C25 H25 118.8 . .
C25 C26 C27 118.1(3) . .
C25 C26 C21 121.8(3) . .
C27 C26 C21 120.2(3) . .
C28 C27 C26 120.7(3) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C29 120.1(3) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C28 C29 C24 121.0(3) . .
C28 C29 H29 119.5 . .
C24 C29 H29 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.940(2) .
Zn1 O1 1.940(2) 2_656
Zn1 N2 2.019(2) .
Zn1 N2 2.019(2) 2_656
N1 C1 1.344(4) .
N1 C3 1.346(4) .
N1 C4 1.442(4) .
N2 C1 1.314(3) .
N2 C2 1.365(4) .
O1 C10 1.277(3) .
O2 C10 1.235(3) .
O3 C17 1.324(4) .
O3 H3 0.8200 .
O4 C17 1.198(4) .
C1 H1 0.9300 .
C2 C3 1.349(5) .
C2 H2 0.9300 .
C3 H3A 0.9300 .
C4 C5 1.356(4) .
C4 C9 1.364(4) .
C5 C6 1.383(4) .
C5 H5 0.9300 .
C6 C7 1.379(4) .
C6 H6 0.9300 .
C7 C8 1.369(5) .
C7 C7 1.488(6) 7_677
C8 C9 1.374(4) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.489(4) .
C11 C16 1.377(4) .
C11 C12 1.378(4) .
C12 C13 1.382(4) .
C12 H12 0.9300 .
C13 C14 1.386(4) .
C13 H13 0.9300 .
C14 C15 1.397(4) .
C14 C24 1.482(4) .
C15 C16 1.379(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.490(4) .
C18 C23 1.372(4) .
C18 C19 1.393(4) .
C19 C20 1.378(4) .
C19 H19 0.9300 .
C20 C21 1.390(4) .
C20 H20 0.9300 .
C21 C22 1.383(4) .
C21 C26 1.482(4) .
C22 C23 1.371(4) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C29 1.388(4) .
C24 C25 1.395(4) .
C25 C26 1.385(4) .
C25 H25 0.9300 .
C26 C27 1.396(4) .
C27 C28 1.378(4) .
C27 H27 0.9300 .
C28 C29 1.381(4) .
C28 H28 0.9300 .
C29 H29 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Zn1 N2 C1 -14.0(3) . .
O1 Zn1 N2 C1 111.7(3) 2_656 .
N2 Zn1 N2 C1 -125.1(3) 2_656 .
O1 Zn1 N2 C2 158.6(3) . .
O1 Zn1 N2 C2 -75.7(3) 2_656 .
N2 Zn1 N2 C2 47.5(3) 2_656 .
O1 Zn1 O1 C10 -80.5(2) 2_656 .
N2 Zn1 O1 C10 40.9(3) . .
N2 Zn1 O1 C10 149.3(2) 2_656 .
C2 N2 C1 N1 -0.6(4) . .
Zn1 N2 C1 N1 172.8(2) . .
C3 N1 C1 N2 -0.2(4) . .
C4 N1 C1 N2 -177.8(3) . .
C1 N2 C2 C3 1.3(4) . .
Zn1 N2 C2 C3 -173.3(3) . .
C1 N1 C3 C2 1.0(4) . .
C4 N1 C3 C2 178.6(3) . .
N2 C2 C3 N1 -1.4(5) . .
C1 N1 C4 C5 166.2(3) . .
C3 N1 C4 C5 -10.9(5) . .
C1 N1 C4 C9 -14.1(5) . .
C3 N1 C4 C9 168.8(4) . .
C9 C4 C5 C6 0.6(5) . .
N1 C4 C5 C6 -179.7(3) . .
C4 C5 C6 C7 0.4(6) . .
C5 C6 C7 C8 -0.8(5) . .
C5 C6 C7 C7 179.2(4) . 7_677
C6 C7 C8 C9 0.2(6) . .
C7 C7 C8 C9 -179.8(4) 7_677 .
C5 C4 C9 C8 -1.1(6) . .
N1 C4 C9 C8 179.2(3) . .
C7 C8 C9 C4 0.7(6) . .
Zn1 O1 C10 O2 -12.5(4) . .
Zn1 O1 C10 C11 164.6(2) . .
O2 C10 C11 C16 25.1(4) . .
O1 C10 C11 C16 -152.2(3) . .
O2 C10 C11 C12 -158.4(3) . .
O1 C10 C11 C12 24.4(4) . .
C16 C11 C12 C13 3.6(5) . .
C10 C11 C12 C13 -173.0(3) . .
C11 C12 C13 C14 1.7(5) . .
C12 C13 C14 C15 -4.5(5) . .
C12 C13 C14 C24 177.0(3) . .
C13 C14 C15 C16 2.1(5) . .
C24 C14 C15 C16 -179.5(3) . .
C12 C11 C16 C15 -6.0(5) . .
C10 C11 C16 C15 170.7(3) . .
C14 C15 C16 C11 3.2(5) . .
O4 C17 C18 C23 -17.4(5) . .
O3 C17 C18 C23 159.2(3) . .
O4 C17 C18 C19 165.3(4) . .
O3 C17 C18 C19 -18.1(5) . .
C23 C18 C19 C20 -0.4(5) . .
C17 C18 C19 C20 177.0(3) . .
C18 C19 C20 C21 -1.9(5) . .
C19 C20 C21 C22 2.7(5) . .
C19 C20 C21 C26 -176.4(3) . .
C20 C21 C22 C23 -1.3(5) . .
C26 C21 C22 C23 177.8(3) . .
C21 C22 C23 C18 -0.9(5) . .
C19 C18 C23 C22 1.8(5) . .
C17 C18 C23 C22 -175.7(3) . .
C13 C14 C24 C29 -25.7(4) . .
C15 C14 C24 C29 155.9(3) . .
C13 C14 C24 C25 154.5(3) . .
C15 C14 C24 C25 -23.8(5) . .
C29 C24 C25 C26 0.1(5) . .
C14 C24 C25 C26 179.9(3) . .
C24 C25 C26 C27 1.7(5) . .
C24 C25 C26 C21 -178.1(3) . .
C22 C21 C26 C25 146.6(3) . .
C20 C21 C26 C25 -34.4(4) . .
C22 C21 C26 C27 -33.2(4) . .
C20 C21 C26 C27 145.9(3) . .
C25 C26 C27 C28 -1.8(5) . .
C21 C26 C27 C28 178.0(3) . .
C26 C27 C28 C29 0.1(5) . .
C27 C28 C29 C24 1.7(5) . .
C25 C24 C29 C28 -1.8(5) . .
C14 C24 C29 C28 178.4(3) . .
