#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/30/7223050.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_7223050
loop_
_publ_author_name
'Fan, Liming'
'Fan, Weiliu'
'Li, Bin'
'Zhao, Xian'
'Zhang, Xiutang'
_publ_section_title
;
 Coligand syntheses, crystal structures, luminescence and photocatalytic
 properties of five coordination polymers based on rigid tetracarboxylic
 acids and imidazole linkers
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9413
_journal_paper_doi               10.1039/C5CE01740H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C56 H42 N8 O8 Zn2'
_chemical_formula_weight         1085.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-11 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3753(4)
_cell_length_b                   16.5379(8)
_cell_length_c                   18.0472(9)
_cell_measurement_reflns_used    4511
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.30
_cell_volume                     2745.9(2)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17297
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0476
_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)+(0.0732P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                4603
_reflns_number_total             6660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01740h2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223050--7223054.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7223050
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.6794(3) 0.21630(16) 0.33235(15) 0.0458(6) Uani 1 1 d .
C2 C 0.6503(3) 0.18376(16) 0.40583(13) 0.0401(5) Uani 1 1 d .
C3 C 0.7552(3) 0.19364(15) 0.47089(14) 0.0399(5) Uani 1 1 d .
H3 H 0.8436 0.2178 0.4681 0.048 Uiso 1 1 calc R
C4 C 0.7288(3) 0.16780(15) 0.53989(13) 0.0391(5) Uani 1 1 d .
C5 C 0.5968(3) 0.13219(15) 0.54348(14) 0.0404(5) Uani 1 1 d .
H5 H 0.5798 0.1151 0.5901 0.049 Uiso 1 1 calc R
C6 C 0.4889(3) 0.12097(14) 0.48003(14) 0.0379(5) Uani 1 1 d .
C7 C 0.5189(3) 0.14697(15) 0.41066(14) 0.0436(6) Uani 1 1 d .
H7 H 0.4494 0.1395 0.3669 0.052 Uiso 1 1 calc R
C8 C 0.3455(3) 0.08500(15) 0.48536(15) 0.0423(6) Uani 1 1 d .
C9 C 0.3168(3) 0.0552(2) 0.55186(17) 0.0703(10) Uani 1 1 d .
H9 H 0.3899 0.0568 0.5947 0.084 Uiso 1 1 calc R
C10 C 0.1831(3) 0.0229(2) 0.55758(18) 0.0708(10) Uani 1 1 d .
H10 H 0.1691 0.0039 0.6042 0.085 Uiso 1 1 calc R
C11 C 0.0717(3) 0.01809(16) 0.49718(18) 0.0513(7) Uani 1 1 d .
C12 C 0.1004(4) 0.0455(4) 0.4306(3) 0.137(2) Uani 1 1 d .
H12 H 0.0280 0.0425 0.3875 0.164 Uiso 1 1 calc R
C13 C 0.2353(4) 0.0780(3) 0.4249(2) 0.130(2) Uani 1 1 d .
H13 H 0.2500 0.0955 0.3780 0.156 Uiso 1 1 calc R
C14 C 0.8413(3) 0.17898(17) 0.61063(14) 0.0446(6) Uani 1 1 d .
C15 C 0.7950(4) 0.42321(19) 0.26015(16) 0.0627(8) Uani 1 1 d .
H15 H 0.8768 0.3986 0.2481 0.075 Uiso 1 1 calc R
C16 C 0.5768(5) 0.4474(3) 0.2695(2) 0.1126(18) Uani 1 1 d .
H16 H 0.4765 0.4431 0.2644 0.135 Uiso 1 1 calc R
C17 C 0.6600(6) 0.5061(3) 0.3078(3) 0.147(3) Uani 1 1 d .
H17 H 0.6281 0.5488 0.3340 0.176 Uiso 1 1 calc R
C18 C 0.9290(6) 0.5336(2) 0.3389(2) 0.0987(14) Uani 1 1 d .
H18A H 0.9152 0.5913 0.3314 0.118 Uiso 1 1 calc R
H18B H 1.0107 0.5174 0.3165 0.118 Uiso 1 1 calc R
C19 C 0.9630(3) 0.51556(17) 0.42227(18) 0.0579(7) Uani 1 1 d .
C20 C 0.9466(3) 0.43865(17) 0.45106(19) 0.0578(8) Uani 1 1 d .
H20 H 0.9109 0.3969 0.4181 0.069 Uiso 1 1 calc R
C21 C 0.9821(3) 0.42347(16) 0.52712(18) 0.0542(7) Uani 1 1 d .
H21 H 0.9694 0.3718 0.5451 0.065 Uiso 1 1 calc R
C22 C 0.7628(3) 0.22660(14) 0.07295(15) 0.0427(6) Uani 1 1 d .
H22 H 0.6790 0.2323 0.0363 0.051 Uiso 1 1 calc R
C23 C 0.9141(3) 0.22742(17) 0.17871(17) 0.0506(7) Uani 1 1 d .
H23 H 0.9539 0.2340 0.2297 0.061 Uiso 1 1 calc R
C24 C 0.9844(3) 0.19952(17) 0.12628(19) 0.0541(7) Uani 1 1 d .
H24 H 1.0812 0.1836 0.1341 0.065 Uiso 1 1 calc R
C25 C 0.9183(4) 0.16927(17) -0.01245(17) 0.0588(8) Uani 1 1 d .
H25A H 0.9960 0.2009 -0.0266 0.071 Uiso 1 1 calc R
H25B H 0.8321 0.1762 -0.0513 0.071 Uiso 1 1 calc R
C26 C 0.9608(3) 0.08157(16) -0.00752(15) 0.0455(6) Uani 1 1 d .
C27 C 0.8605(3) 0.0229(2) -0.0168(3) 0.1044(17) Uani 1 1 d .
H27 H 0.7626 0.0367 -0.0274 0.125 Uiso 1 1 calc R
C28 C 1.1008(4) 0.0571(2) 0.0108(3) 0.1069(18) Uani 1 1 d .
H28 H 1.1736 0.0961 0.0198 0.128 Uiso 1 1 calc R
N1 N 0.6629(3) 0.39592(14) 0.23950(12) 0.0530(6) Uani 1 1 d .
N2 N 0.7982(4) 0.49109(16) 0.30095(16) 0.0789(9) Uani 1 1 d .
N3 N 0.7730(2) 0.24489(13) 0.14497(12) 0.0425(5) Uani 1 1 d .
N4 N 0.8892(2) 0.19877(12) 0.06006(13) 0.0436(5) Uani 1 1 d .
O1 O 0.7997(2) 0.24399(16) 0.32902(11) 0.0680(6) Uani 1 1 d .
O2 O 0.5724(2) 0.21601(11) 0.27576(10) 0.0518(5) Uani 1 1 d .
O3 O 0.9565(2) 0.21601(11) 0.60393(10) 0.0515(5) Uani 1 1 d .
O4 O 0.8190(2) 0.15203(15) 0.67133(11) 0.0714(6) Uani 1 1 d .
Zn1 Zn 0.61159(3) 0.287259(17) 0.193783(15) 0.04011(12) 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
O1 C1 O2 123.0(2) . .
O1 C1 C2 120.0(2) . .
O2 C1 C2 116.9(2) . .
C3 C2 C7 119.3(2) . .
C3 C2 C1 119.0(2) . .
C7 C2 C1 121.6(2) . .
C4 C3 C2 120.3(2) . .
C5 C4 C3 119.4(2) . .
C5 C4 C14 120.0(2) . .
C3 C4 C14 120.6(2) . .
C4 C5 C6 122.4(2) . .
C5 C6 C7 117.2(2) . .
C5 C6 C8 121.6(2) . .
C7 C6 C8 121.2(2) . .
C2 C7 C6 121.4(2) . .
C13 C8 C9 115.3(3) . .
C13 C8 C6 122.7(3) . .
C9 C8 C6 122.1(2) . .
C8 C9 C10 122.4(3) . .
C11 C10 C9 122.0(3) . .
C12 C11 C10 115.9(3) . .
C12 C11 C11 121.9(3) . 3_556
C10 C11 C11 122.1(3) . 3_556
C11 C12 C13 122.1(3) . .
C8 C13 C12 122.3(3) . .
O4 C14 O3 123.4(2) . .
O4 C14 C4 119.8(2) . .
O3 C14 C4 116.8(2) . .
N1 C15 N2 111.5(3) . .
C17 C16 N1 109.1(4) . .
N2 C17 C16 106.9(3) . .
N2 C18 C19 111.7(3) . .
C21 C19 C20 118.1(3) 3_766 .
C21 C19 C18 119.5(3) 3_766 .
C20 C19 C18 122.4(3) . .
C21 C20 C19 121.1(3) . .
C20 C21 C19 120.8(3) . 3_766
N3 C22 N4 110.7(2) . .
C24 C23 N3 108.8(3) . .
C23 C24 N4 107.4(2) . .
N4 C25 C26 111.1(2) . .
C27 C26 C28 116.0(3) . .
C27 C26 C25 121.4(3) . .
C28 C26 C25 122.5(3) . .
C26 C27 C28 121.4(3) . 3_755
C26 C28 C27 122.5(3) . 3_755
C15 N1 C16 105.9(3) . .
C15 N1 Zn1 124.7(2) . .
C16 N1 Zn1 128.0(3) . .
C15 N2 C17 106.5(3) . .
C15 N2 C18 126.0(4) . .
C17 N2 C18 127.0(3) . .
C22 N3 C23 105.6(2) . .
C22 N3 Zn1 126.26(18) . .
C23 N3 Zn1 128.13(18) . .
C22 N4 C24 107.5(2) . .
C22 N4 C25 126.4(3) . .
C24 N4 C25 126.0(2) . .
C1 O2 Zn1 111.25(16) . .
C14 O3 Zn1 114.71(16) . 4_666
O3 Zn1 O2 112.78(8) 4_565 .
O3 Zn1 N1 116.62(9) 4_565 .
O2 Zn1 N1 106.94(9) . .
O3 Zn1 N3 97.39(8) 4_565 .
O2 Zn1 N3 112.46(8) . .
N1 Zn1 N3 110.58(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.230(3) .
C1 O2 1.287(3) .
C1 C2 1.504(3) .
C2 C3 1.388(3) .
C2 C7 1.392(3) .
C3 C4 1.383(3) .
C4 C5 1.383(3) .
C4 C14 1.503(3) .
C5 C6 1.387(3) .
C6 C7 1.402(3) .
C6 C8 1.491(3) .
C8 C13 1.355(4) .
C8 C9 1.371(4) .
C9 C10 1.385(4) .
C10 C11 1.359(4) .
C11 C12 1.359(5) .
C11 C11 1.492(5) 3_556
C12 C13 1.396(5) .
C14 O4 1.237(3) .
C14 O3 1.267(3) .
C15 N1 1.304(4) .
C15 N2 1.340(4) .
C16 C17 1.350(6) .
C16 N1 1.356(4) .
C17 N2 1.349(6) .
C18 N2 1.464(5) .
C18 C19 1.506(5) .
C19 C21 1.391(4) 3_766
C19 C20 1.394(4) .
C20 C21 1.372(4) .
C21 C19 1.391(4) 3_766
C22 N3 1.320(3) .
C22 N4 1.333(3) .
C23 C24 1.335(4) .
C23 N3 1.376(3) .
C24 N4 1.347(4) .
C25 N4 1.470(3) .
C25 C26 1.502(4) .
C26 C27 1.340(4) .
C26 C28 1.352(4) .
C27 C28 1.370(5) 3_755
C28 C27 1.370(5) 3_755
N1 Zn1 1.997(2) .
N3 Zn1 2.0175(19) .
O2 Zn1 1.9802(18) .
O3 Zn1 1.9592(18) 4_666
Zn1 O3 1.9592(18) 4_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.328 0.250 211 56 ' '
2 0.750 0.164 0.750 211 55 ' '
