#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/35/4503564.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_4503564
loop_
_publ_author_name
'He, Yin-Hua'
'Feng, Yun-Long'
'Lan, You-Zhao'
'Wen, Yi-Hang'
_publ_section_title
;
 Syntheses, Structures, and Photoluminescence of Four
 d10Metal−Organic Frameworks Constructed from
 3,5-Bis-oxyacetate-benzoic Acid
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3586
_journal_paper_doi               10.1021/cg8000398
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C43 H39 N4 O19.5 Zn4'
_chemical_formula_weight         1185.26
_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                116.65(3)
_cell_angle_beta                 102.36(3)
_cell_angle_gamma                96.21(3)
_cell_formula_units_Z            1
_cell_length_a                   9.820(2)
_cell_length_b                   11.824(2)
_cell_length_c                   12.050(2)
_cell_measurement_reflns_used    21191
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.98
_cell_volume                     1187.6(6)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21157
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_T_max  .847
_exptl_absorpt_correction_T_min  .614
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             601
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .08
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5380
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_gt           0.0326
_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)+(0.0697P)²+0.4643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                4515
_reflns_number_total             5380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8000398-file005.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1187.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C43 H39 N4 O19.50 Zn4'
_cod_database_code               4503564
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0406
#END Tags that were not found in dictionaries
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 0.16973(3) 0.55460(3) 0.56523(2) 0.02455(10) Uani 1 1 d .
Zn2 Zn 0.07205(3) 0.51493(3) 0.28386(3) 0.02777(11) Uani 1 1 d .
C1 C 0.2628(3) 0.2095(2) 0.2544(2) 0.0268(5) Uani 1 1 d .
C2 C 0.2176(3) 0.1189(3) 0.1227(2) 0.0303(6) Uani 1 1 d .
H2 H 0.1480 0.1296 0.0647 0.036 Uiso 1 1 calc R
C3 C 0.2786(3) 0.0116(3) 0.0793(3) 0.0353(6) Uani 1 1 d .
C4 C 0.3838(3) -0.0026(3) 0.1668(3) 0.0399(7) Uani 1 1 d .
H4 H 0.4247 -0.0739 0.1373 0.048 Uiso 1 1 calc R
C5 C 0.4278(3) 0.0890(3) 0.2977(3) 0.0331(6) Uani 1 1 d .
C6 C 0.3659(3) 0.1958(3) 0.3430(3) 0.0302(6) Uani 1 1 d .
H6 H 0.3933 0.2565 0.4310 0.036 Uiso 1 1 calc R
C7 C 0.2025(3) 0.3288(2) 0.3025(2) 0.0270(5) Uani 1 1 d .
C8 C 0.5862(3) 0.1533(3) 0.5092(3) 0.0372(6) Uani 1 1 d .
H8A H 0.6345 0.1097 0.5519 0.045 Uiso 1 1 calc R
H8B H 0.5065 0.1766 0.5433 0.045 Uiso 1 1 calc R
C9 C 0.6897(3) 0.2768(3) 0.5436(3) 0.0298(6) Uani 1 1 d .
C10 C 0.1557(3) -0.0665(3) -0.1414(3) 0.0366(6) Uani 1 1 d .
H10A H 0.2056 0.0072 -0.1442 0.044 Uiso 1 1 calc R
H10B H 0.0682 -0.0471 -0.1200 0.044 Uiso 1 1 calc R
C11 C 0.1184(3) -0.1871(3) -0.2737(3) 0.0311(6) Uani 1 1 d .
C12 C 0.3570(3) 0.4287(3) 0.6901(3) 0.0366(6) Uani 1 1 d .
H12 H 0.2885 0.3539 0.6262 0.044 Uiso 1 1 calc R
C13 C 0.4689(3) 0.4158(3) 0.7716(3) 0.0377(7) Uani 1 1 d .
H13 H 0.4752 0.3343 0.7625 0.045 Uiso 1 1 calc R
C14 C 0.5725(3) 0.5270(3) 0.8680(3) 0.0292(6) Uani 1 1 d .
C15 C 0.5540(3) 0.6447(3) 0.8787(3) 0.0379(7) Uani 1 1 d .
H15 H 0.6185 0.7213 0.9442 0.045 Uiso 1 1 calc R
C16 C 0.4391(3) 0.6492(3) 0.7918(3) 0.0365(6) Uani 1 1 d .
H16 H 0.4298 0.7296 0.7994 0.044 Uiso 1 1 calc R
C17 C 0.6962(3) 0.5177(3) 0.9576(2) 0.0292(6) Uani 1 1 d .
C18 C 0.7002(3) 0.4069(3) 0.9686(3) 0.0407(7) Uani 1 1 d .
H18 H 0.6262 0.3328 0.9157 0.049 Uiso 1 1 calc R
C19 C 0.8135(3) 0.4057(3) 1.0578(3) 0.0408(7) Uani 1 1 d .
H19 H 0.8134 0.3301 1.0642 0.049 Uiso 1 1 calc R
C20 C 0.9234(3) 0.6146(3) 1.1231(3) 0.0425(7) Uani 1 1 d .
H20 H 1.0008 0.6860 1.1750 0.051 Uiso 1 1 calc R
C21 C 0.8132(3) 0.6231(3) 1.0361(3) 0.0447(8) Uani 1 1 d .
H21 H 0.8173 0.6991 1.0301 0.054 Uiso 1 1 calc R
C22 C 0.977(2) 0.9401(16) 1.351(2) 0.098(8) Uani 0.25 1 d PD
H22A H 0.8903 0.9238 1.2842 0.117 Uiso 0.25 1 calc PR
H22B H 0.9860 1.0263 1.4216 0.117 Uiso 0.25 1 calc PR
C23 C 0.935(2) 0.8472(15) 1.4049(15) 0.069(5) Uani 0.25 1 d PD
H23A H 0.8428 0.8535 1.4190 0.103 Uiso 0.25 1 calc PR
H23B H 1.0053 0.8721 1.4856 0.103 Uiso 0.25 1 calc PR
H23C H 0.9308 0.7592 1.3432 0.103 Uiso 0.25 1 calc PR
O1 O 0.2240(2) 0.39587(19) 0.42091(18) 0.0369(5) Uani 1 1 d .
O1W O 0.6669(7) -0.1454(5) 0.2427(7) 0.0688(17) Uani 0.50 1 d PD
H1WB H 0.728(3) -0.121(3) 0.318(2) 0.025(8) Uiso 1 1 d D
H1WA H 0.628(4) -0.088(3) 0.256(4) 0.097(18) Uiso 1 1 d D
O2 O 0.1339(2) 0.35215(19) 0.21625(18) 0.0335(4) Uani 1 1 d .
O3 O 0.2426(3) -0.0854(2) -0.04543(19) 0.0513(6) Uani 1 1 d .
O4 O 0.0558(3) -0.1765(2) -0.3688(2) 0.0487(6) Uani 1 1 d .
O5 O 0.1505(2) -0.28768(18) -0.27659(17) 0.0329(4) Uani 1 1 d .
O6 O 0.5315(2) 0.06496(19) 0.3742(2) 0.0412(5) Uani 1 1 d .
O7 O 0.6912(2) 0.3094(2) 0.45995(19) 0.0378(5) Uani 1 1 d .
O8 O 0.7674(2) 0.3374(2) 0.66132(18) 0.0392(5) Uani 1 1 d .
O9 O 0.00315(18) 0.43449(17) 0.56905(16) 0.0243(4) Uani 1 1 d D
H9 H 0.0164 0.3454 0.5364 0.029 Uiso 1 1 calc RD
O10 O 1.0756(14) 0.9558(13) 1.3046(18) 0.096(5) Uani 0.25 1 d PD
H10 H 1.1446 1.0114 1.3632 0.115 Uiso 0.25 1 calc PRD
N1 N 0.3415(2) 0.5426(2) 0.6979(2) 0.0290(5) Uani 1 1 d .
N2 N 0.9230(2) 0.5083(2) 1.1353(2) 0.0298(5) 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
O5 Zn1 O9 91.42(8) 1_566 .
O5 Zn1 O1 170.54(8) 1_566 .
O9 Zn1 O1 92.87(8) . .
O5 Zn1 N1 86.30(9) 1_566 .
O9 Zn1 N1 98.97(8) . .
O1 Zn1 N1 84.71(9) . .
O5 Zn1 O9 94.03(8) 1_566 2_566
O9 Zn1 O9 80.93(8) . 2_566
O1 Zn1 O9 94.97(8) . 2_566
N1 Zn1 O9 179.66(8) . 2_566
O5 Zn1 O7 87.03(9) 1_566 2_666
O9 Zn1 O7 168.17(7) . 2_666
O1 Zn1 O7 90.45(9) . 2_666
N1 Zn1 O7 92.64(9) . 2_666
O9 Zn1 O7 87.48(8) 2_566 2_666
O5 Zn1 Zn2 123.06(6) 1_566 .
O9 Zn1 Zn2 103.25(6) . .
O1 Zn1 Zn2 63.97(6) . .
N1 Zn1 Zn2 142.05(6) . .
O9 Zn1 Zn2 37.75(5) 2_566 .
O7 Zn1 Zn2 68.15(6) 2_666 .
O9 Zn2 O2 119.31(8) 2_566 .
O9 Zn2 O8 104.72(9) 2_566 2_666
O2 Zn2 O8 110.26(9) . 2_666
O9 Zn2 N2 108.43(8) 2_566 1_454
O2 Zn2 N2 107.37(9) . 1_454
O8 Zn2 N2 106.03(10) 2_666 1_454
O9 Zn2 Zn1 42.56(5) 2_566 .
O2 Zn2 Zn1 90.84(6) . .
O8 Zn2 Zn1 87.81(7) 2_666 .
N2 Zn2 Zn1 150.90(7) 1_454 .
C6 C1 C2 121.9(2) . .
C6 C1 C7 118.5(2) . .
C2 C1 C7 119.5(2) . .
C1 C2 C3 118.7(3) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
O3 C3 C4 114.9(2) . .
O3 C3 C2 125.0(3) . .
C4 C3 C2 120.1(2) . .
C5 C4 C3 120.3(3) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
O6 C5 C4 115.2(2) . .
O6 C5 C6 124.6(2) . .
C4 C5 C6 120.2(3) . .
C1 C6 C5 118.7(2) . .
C1 C6 H6 120.6 . .
C5 C6 H6 120.6 . .
O1 C7 O2 125.5(2) . .
O1 C7 C1 118.3(2) . .
O2 C7 C1 116.2(2) . .
O6 C8 C9 114.3(2) . .
O6 C8 H8A 108.7 . .
C9 C8 H8A 108.7 . .
O6 C8 H8B 108.7 . .
C9 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
O7 C9 O8 126.8(3) . .
O7 C9 C8 119.6(2) . .
O8 C9 C8 113.6(2) . .
O3 C10 C11 110.7(2) . .
O3 C10 H10A 109.5 . .
C11 C10 H10A 109.5 . .
O3 C10 H10B 109.5 . .
C11 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
O4 C11 O5 126.3(2) . .
O4 C11 C10 116.4(2) . .
O5 C11 C10 117.3(2) . .
N1 C12 C13 123.6(3) . .
N1 C12 H12 118.2 . .
C13 C12 H12 118.2 . .
C12 C13 C14 119.0(3) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
C15 C14 C13 117.4(2) . .
C15 C14 C17 121.7(3) . .
C13 C14 C17 120.9(3) . .
C14 C15 C16 120.0(3) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
N1 C16 C15 122.6(3) . .
N1 C16 H16 118.7 . .
C15 C16 H16 118.7 . .
C18 C17 C21 116.8(3) . .
C18 C17 C14 122.4(3) . .
C21 C17 C14 120.8(3) . .
C17 C18 C19 120.2(3) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
N2 C19 C18 122.6(3) . .
N2 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
N2 C20 C21 122.5(3) . .
N2 C20 H20 118.7 . .
C21 C20 H20 118.7 . .
C20 C21 C17 119.8(3) . .
C20 C21 H21 120.1 . .
C17 C21 H21 120.1 . .
O10 C22 C23 133.7(18) . .
O10 C22 H22A 103.8 . .
C23 C22 H22A 103.8 . .
O10 C22 H22B 103.8 . .
C23 C22 H22B 103.8 . .
H22A C22 H22B 105.4 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C7 O1 Zn1 143.91(19) . .
H1WB O1W H1WA 104(3) . .
C7 O2 Zn2 114.64(16) . .
C3 O3 C10 117.6(2) . .
C11 O5 Zn1 126.33(18) . 1_544
C5 O6 C8 120.0(2) . .
C9 O7 Zn1 137.34(19) . 2_666
C9 O8 Zn2 118.94(19) . 2_666
Zn2 O9 Zn1 122.91(9) 2_566 .
Zn2 O9 Zn1 99.69(8) 2_566 2_566
Zn1 O9 Zn1 99.07(8) . 2_566
Zn2 O9 H9 111.1 2_566 .
Zn1 O9 H9 111.1 . .
Zn1 O9 H9 111.1 2_566 .
C22 O10 H10 109.5 . .
C16 N1 C12 117.3(2) . .
C16 N1 Zn1 121.07(19) . .
C12 N1 Zn1 121.59(18) . .
C20 N2 C19 118.0(2) . .
C20 N2 Zn2 119.4(2) . 1_656
C19 N2 Zn2 122.1(2) . 1_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.0466(19) 1_566
Zn1 O9 2.0696(19) .
Zn1 O1 2.125(2) .
Zn1 N1 2.126(2) .
Zn1 O9 2.1390(19) 2_566
Zn1 O7 2.164(2) 2_666
Zn1 Zn2 3.1176(9) .
Zn2 O9 1.9363(18) 2_566
Zn2 O2 1.9479(19) .
Zn2 O8 1.974(2) 2_666
Zn2 N2 2.020(2) 1_454
C1 C6 1.386(4) .
C1 C2 1.390(4) .
C1 C7 1.508(4) .
C2 C3 1.395(4) .
C2 H2 0.9300 .
C3 O3 1.356(3) .
C3 C4 1.392(4) .
C4 C5 1.387(4) .
C4 H4 0.9300 .
C5 O6 1.365(3) .
C5 C6 1.397(4) .
C6 H6 0.9300 .
C7 O1 1.236(3) .
C7 O2 1.268(3) .
C8 O6 1.416(3) .
C8 C9 1.515(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O7 1.232(3) .
C9 O8 1.271(3) .
C10 O3 1.403(4) .
C10 C11 1.518(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O4 1.246(3) .
C11 O5 1.250(3) .
C12 N1 1.336(4) .
C12 C13 1.380(4) .
C12 H12 0.9300 .
C13 C14 1.395(4) .
C13 H13 0.9300 .
C14 C15 1.375(4) .
C14 C17 1.493(4) .
C15 C16 1.389(4) .
C15 H15 0.9300 .
C16 N1 1.335(4) .
C16 H16 0.9300 .
C17 C18 1.378(4) .
C17 C21 1.391(4) .
C18 C19 1.379(4) .
C18 H18 0.9300 .
C19 N2 1.331(4) .
C19 H19 0.9300 .
C20 N2 1.330(4) .
C20 C21 1.382(4) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O10 1.25(3) .
C22 C23 1.567(16) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
O1W H1WB 0.874(16) .
O1W H1WA 0.792(19) .
O5 Zn1 2.0466(19) 1_544
O7 Zn1 2.164(2) 2_666
O8 Zn2 1.974(2) 2_666
O9 Zn2 1.9363(18) 2_566
O9 Zn1 2.1390(19) 2_566
O9 H9 0.9800 .
O10 H10 0.8200 .
N2 Zn2 2.020(2) 1_656
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9 O4 0.98 2.01 2.807(3) 137.1 2
O1W H1WA O6 0.792(19) 2.20(3) 2.924(6) 153(4) .
