#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:30:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180042 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/36/7033604.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_7033604
loop_
_publ_author_name
'Zhang, Chuan-Lei'
'Qin, Ling'
'Shi, Zhen-Zhen'
'Zheng, He-Gen'
_publ_section_title
;
 Diverse structures of metal-organic frameworks based on different metal
 ions: luminescence and gas adsorption properties.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4238
_journal_page_last               4245
_journal_paper_doi               10.1039/c4dt03627a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C32 H24 N2 O7 Zn'
_chemical_formula_weight         613.90
_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
_audit_update_record
;
2014-05-07 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.875(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.434(7)
_cell_length_b                   13.976(4)
_cell_length_c                   17.825(5)
_cell_measurement_reflns_used    5865
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.59
_cell_volume                     6242(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      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21030
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.8123
_exptl_absorpt_correction_T_min  0.7533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_platon_squeeze_details          ' '
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         7721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                5556
_reflns_number_total             7721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03627a2.cif
_cod_data_source_block           1
_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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033604--7033607.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7033604
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 0.295871(9) 0.739652(15) 0.204165(12) 0.03316(8) Uani 1 1 d .
O3 O 0.22407(6) 0.78379(12) 0.21163(8) 0.0494(4) Uani 1 1 d .
N1 N 0.34858(6) 0.81340(12) 0.15119(9) 0.0384(4) Uani 1 1 d .
C19 C 0.19709(8) 0.79501(15) 0.14451(12) 0.0410(5) Uani 1 1 d .
N2 N 0.28824(7) 0.61088(11) 0.14698(9) 0.0372(4) Uani 1 1 d .
C14 C 0.26884(8) 0.43623(14) 0.07059(11) 0.0382(5) Uani 1 1 d .
C26 C -0.05970(10) 0.8264(3) 0.05905(13) 0.0628(7) Uani 1 1 d .
O4 O 0.21708(6) 0.78945(14) 0.08631(10) 0.0619(5) Uani 1 1 d .
O7 O 0.21443(8) 0.41209(11) -0.08211(9) 0.0656(5) Uani 1 1 d .
O1 O 0.32921(7) 0.68595(14) 0.30270(9) 0.0655(5) Uani 1 1 d .
C16 C 0.25864(9) 0.34196(14) 0.03242(11) 0.0397(5) Uani 1 1 d .
C11 C 0.29028(9) 0.60313(15) 0.07274(11) 0.0417(5) Uani 1 1 d .
H11 H 0.2982 0.6573 0.0465 0.050 Uiso 1 1 calc R
O2 O 0.34124(8) 0.83782(15) 0.32945(11) 0.0754(5) Uani 1 1 d .
C13 C 0.28113(9) 0.51789(14) 0.03337(11) 0.0427(5) Uani 1 1 d .
H13 H 0.2832 0.5155 -0.0182 0.051 Uiso 1 1 calc R
C20 C 0.13827(8) 0.81263(16) 0.13937(12) 0.0429(5) Uani 1 1 d .
C3 C 0.42462(9) 0.90696(15) 0.08077(12) 0.0424(5) Uani 1 1 d .
C5 C 0.33441(9) 0.86113(16) 0.08644(12) 0.0449(5) Uani 1 1 d .
H5 H 0.2985 0.8628 0.0645 0.054 Uiso 1 1 calc R
C4 C 0.37061(9) 0.90822(17) 0.05040(13) 0.0482(5) Uani 1 1 d .
H4 H 0.3588 0.9411 0.0053 0.058 Uiso 1 1 calc R
C17 C 0.23243(9) 0.33086(14) -0.04258(12) 0.0430(5) Uani 1 1 d .
C15 C 0.27581(10) 0.25928(14) 0.07389(12) 0.0440(5) Uani 1 1 d .
H15 H 0.2933 0.2653 0.1240 0.053 Uiso 1 1 calc R
O5 O 0.51452(8) 1.00964(15) 0.15668(9) 0.0779(6) Uani 1 1 d .
C12 C 0.26687(11) 0.44450(15) 0.14799(12) 0.0509(6) Uani 1 1 d .
H12 H 0.2583 0.3918 0.1753 0.061 Uiso 1 1 calc R
C6 C 0.46429(9) 0.95495(16) 0.04089(12) 0.0454(5) Uani 1 1 d .
C8 C 0.50897(10) 1.00415(17) 0.07911(12) 0.0504(6) Uani 1 1 d .
C29 C 0.34630(10) 0.7529(2) 0.34727(14) 0.0526(6) Uani 1 1 d .
C30 C 0.37638(9) 0.72346(19) 0.42475(12) 0.0490(6) Uani 1 1 d .
C22 C 0.10541(9) 0.81466(18) 0.06871(12) 0.0528(6) Uani 1 1 d .
H22 H 0.1202 0.8079 0.0248 0.063 Uiso 1 1 calc R
C10 C 0.27766(10) 0.53121(16) 0.18347(12) 0.0501(6) Uani 1 1 d .
H10 H 0.2776 0.5349 0.2356 0.060 Uiso 1 1 calc R
C7 C 0.45611(9) 0.95252(17) -0.03809(12) 0.0509(6) Uani 1 1 d .
H7 H 0.4263 0.9209 -0.0642 0.061 Uiso 1 1 calc R
O6 O -0.02518(7) 0.85132(18) 0.12621(9) 0.0895(7) Uani 1 1 d .
C23 C 0.05067(9) 0.8267(2) 0.06273(13) 0.0616(7) Uani 1 1 d .
H23 H 0.0290 0.8278 0.0151 0.074 Uiso 1 1 calc R
C28 C -0.06907(12) 0.7327(3) 0.04243(16) 0.0762(9) Uani 1 1 d .
H28 H -0.0539 0.6859 0.0765 0.091 Uiso 1 1 calc R
C25 C 0.02893(9) 0.8370(2) 0.12687(13) 0.0633(7) Uani 1 1 d .
C21 C 0.11556(9) 0.8238(2) 0.20310(13) 0.0651(8) Uani 1 1 d .
H21 H 0.1371 0.8224 0.2509 0.078 Uiso 1 1 calc R
C32 C 0.39870(11) 0.7935(2) 0.47460(15) 0.0627(7) Uani 1 1 d .
H32 H 0.3922 0.8578 0.4629 0.075 Uiso 1 1 calc R
C1 C 0.40061(9) 0.81287(19) 0.18128(14) 0.0597(7) Uani 1 1 d .
H1 H 0.4113 0.7803 0.2268 0.072 Uiso 1 1 calc R
C2 C 0.43894(10) 0.85778(19) 0.14854(14) 0.0610(7) Uani 1 1 d .
H2 H 0.4745 0.8552 0.1719 0.073 Uiso 1 1 calc R
C27 C -0.08334(11) 0.8966(2) 0.01226(15) 0.0717(8) Uani 1 1 d .
H27 H -0.0780 0.9607 0.0254 0.086 Uiso 1 1 calc R
C9 C 0.56376(14) 1.0469(3) 0.19777(15) 0.1024(13) Uani 1 1 d .
H9A H 0.5932 1.0133 0.1828 0.154 Uiso 1 1 calc R
H9B H 0.5646 1.0387 0.2514 0.154 Uiso 1 1 calc R
H9C H 0.5664 1.1138 0.1866 0.154 Uiso 1 1 calc R
C24 C 0.06142(10) 0.8371(3) 0.19777(13) 0.0820(10) Uani 1 1 d .
H24 H 0.0467 0.8460 0.2415 0.098 Uiso 1 1 calc R
C18 C 0.18765(14) 0.4027(2) -0.15733(14) 0.0821(10) Uani 1 1 d .
H18A H 0.2100 0.3693 -0.1868 0.123 Uiso 1 1 calc R
H18B H 0.1794 0.4651 -0.1788 0.123 Uiso 1 1 calc R
H18C H 0.1552 0.3675 -0.1579 0.123 Uiso 1 1 calc R
C31 C 0.38448(10) 0.6295(2) 0.44457(14) 0.0626(7) Uani 1 1 d .
H31 H 0.3681 0.5821 0.4120 0.075 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
O3 Zn1 O1 108.97(7) . .
O3 Zn1 N1 124.51(7) . .
O1 Zn1 N1 112.88(8) . .
O3 Zn1 N2 107.43(7) . .
O1 Zn1 N2 95.63(7) . .
N1 Zn1 N2 103.01(7) . .
C19 O3 Zn1 109.38(13) . .
C5 N1 C1 116.92(18) . .
C5 N1 Zn1 123.54(14) . .
C1 N1 Zn1 119.52(14) . .
O4 C19 O3 123.0(2) . .
O4 C19 C20 120.55(19) . .
O3 C19 C20 116.38(18) . .
C11 N2 C10 117.26(17) . .
C11 N2 Zn1 122.93(13) . .
C10 N2 Zn1 119.69(13) . .
C13 C14 C12 117.12(18) . .
C13 C14 C16 123.27(18) . .
C12 C14 C16 119.60(18) . .
C28 C26 C27 121.4(2) . .
C28 C26 O6 119.2(3) . .
C27 C26 O6 119.4(3) . .
C17 O7 C18 118.58(18) . .
C29 O1 Zn1 109.29(17) . .
C17 C16 C15 117.91(18) . .
C17 C16 C14 123.67(18) . .
C15 C16 C14 118.43(18) . .
N2 C11 C13 122.72(18) . .
C11 C13 C14 120.01(18) . .
C21 C20 C22 118.5(2) . .
C21 C20 C19 121.70(19) . .
C22 C20 C19 119.79(19) . .
C2 C3 C4 116.21(19) . .
C2 C3 C6 122.8(2) . .
C4 C3 C6 121.0(2) . .
N1 C5 C4 122.8(2) . .
C5 C4 C3 120.6(2) . .
O7 C17 C15 122.24(19) . 7
O7 C17 C16 117.52(17) . .
C15 C17 C16 120.22(18) 7 .
C17 C15 C16 121.9(2) 7 .
C8 O5 C9 117.76(19) . .
C10 C12 C14 119.41(19) . .
C7 C6 C8 118.25(19) . .
C7 C6 C3 118.50(19) . .
C8 C6 C3 123.24(19) . .
O5 C8 C7 123.1(2) . 5_675
O5 C8 C6 116.98(19) . .
C7 C8 C6 119.9(2) 5_675 .
O2 C29 O1 123.1(2) . .
O2 C29 C30 120.8(2) . .
O1 C29 C30 116.1(2) . .
C31 C30 C32 119.3(2) . .
C31 C30 C29 121.8(2) . .
C32 C30 C29 118.8(2) . .
C20 C22 C23 120.8(2) . .
N2 C10 C12 123.43(19) . .
C8 C7 C6 121.8(2) 5_675 .
C25 O6 C26 116.50(18) . .
C25 C23 C22 119.7(2) . .
C26 C28 C32 120.1(3) . 8_465
C23 C25 C24 120.1(2) . .
C23 C25 O6 123.6(2) . .
C24 C25 O6 116.3(2) . .
C20 C21 C24 121.2(2) . .
C30 C32 C28 119.4(3) . 8_566
N1 C1 C2 123.5(2) . .
C1 C2 C3 120.0(2) . .
C26 C27 C31 118.6(3) . 8_465
C21 C24 C25 119.7(2) . .
C30 C31 C27 121.2(2) . 8_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.9536(16) .
Zn1 O1 1.9638(17) .
Zn1 N1 2.0458(16) .
Zn1 N2 2.0610(16) .
O3 C19 1.283(2) .
N1 C5 1.328(3) .
N1 C1 1.340(3) .
C19 O4 1.233(3) .
C19 C20 1.503(3) .
N2 C11 1.338(2) .
N2 C10 1.340(3) .
C14 C13 1.383(3) .
C14 C12 1.394(3) .
C14 C16 1.485(3) .
C26 C28 1.355(4) .
C26 C27 1.359(4) .
C26 O6 1.402(3) .
O7 C17 1.373(2) .
O7 C18 1.402(3) .
O1 C29 1.256(3) .
C16 C17 1.396(3) .
C16 C15 1.401(3) .
C11 C13 1.382(3) .
O2 C29 1.229(3) .
C20 C21 1.369(3) .
C20 C22 1.387(3) .
C3 C2 1.383(3) .
C3 C4 1.387(3) .
C3 C6 1.490(3) .
C5 C4 1.377(3) .
C17 C15 1.379(3) 7
C15 C17 1.379(3) 7
O5 C8 1.368(3) .
O5 C9 1.436(3) .
C12 C10 1.373(3) .
C6 C7 1.388(3) .
C6 C8 1.401(3) .
C8 C7 1.383(3) 5_675
C29 C30 1.516(3) .
C30 C31 1.367(4) .
C30 C32 1.377(3) .
C22 C23 1.388(3) .
C7 C8 1.383(3) 5_675
O6 C25 1.389(3) .
C23 C25 1.360(3) .
C28 C32 1.389(4) 8_465
C25 C24 1.386(3) .
C21 C24 1.376(3) .
C32 C28 1.389(4) 8_566
C1 C2 1.371(3) .
C27 C31 1.385(3) 8_465
C31 C27 1.385(3) 8_566
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 1.000 0.085 0.250 178 36 ' '
2 1.000 -0.085 0.750 178 36 ' '
3 0.667 0.083 0.131 7 1 ' '
4 0.333 0.083 0.369 7 1 ' '
5 0.500 0.415 0.750 178 36 ' '
6 0.167 0.417 0.631 7 1 ' '
7 0.833 0.417 0.869 7 1 ' '
8 0.500 0.585 0.250 178 36 ' '
9 0.167 0.583 0.131 7 1 ' '
10 0.833 0.583 0.369 7 1 ' '
11 0.667 0.917 0.631 7 1 ' '
12 0.333 0.917 0.869 7 1 ' '
