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#$Date: 2016-03-26 00:32:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180084 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/30/7053000.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_7053000
loop_
_publ_author_name
'Bo, Qi-Bing'
'Wang, Hong-Yan'
'Wang, Da-Qi'
_publ_section_title
;
 Synthesis, characterization and photoluminescent properties of Zn-based
 mono- and hetero-MOFs containing the R-isophthalate (R = methyl or
 tert-butyl) ligands
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              380
_journal_paper_doi               10.1039/c2nj40752c
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C18 H14 O9 Zn2'
_chemical_formula_weight         505.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.194(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0711(4)
_cell_length_b                   12.2504(4)
_cell_length_c                   13.3746(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1940.15(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10282
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    2.521
_exptl_absorpt_correction_T_max  0.6070
_exptl_absorpt_correction_T_min  0.3967
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0090(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0301
_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)+(0.0365P)²+0.9327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                3348
_reflns_number_total             3956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40752c.txt
_cod_data_source_block           Zn-mip
_cod_original_cell_volume        1940.16(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7053000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.71323(3) -0.36109(2) 0.45709(2) 0.02119(11) Uani 1 1 d .
Zn2 Zn 0.64498(2) -0.18127(2) 0.23110(2) 0.01878(11) Uani 1 1 d .
O1 O 0.70656(17) -0.21418(15) 0.51474(14) 0.0312(5) Uani 1 1 d .
O2 O 0.60862(17) -0.15944(17) 0.36591(14) 0.0325(5) Uani 1 1 d .
O3 O 0.47012(18) 0.21531(18) 0.32498(15) 0.0380(5) Uani 1 1 d .
O4 O 0.5360(2) 0.34303(17) 0.43881(18) 0.0476(6) Uani 1 1 d .
O5 O 0.68788(16) -0.04019(15) 0.18505(16) 0.0314(5) Uani 1 1 d .
O6 O 0.79501(18) -0.04803(18) 0.06661(15) 0.0386(5) Uani 1 1 d .
O7 O 1.16606(18) 0.13312(18) 0.12158(16) 0.0381(5) Uani 1 1 d .
O8 O 1.20413(17) 0.25516(18) 0.24687(15) 0.0397(5) Uani 1 1 d .
O1W O 0.5654(2) -0.4214(2) 0.38548(19) 0.0570(7) Uani 1 1 d .
H1WA H 0.5685 -0.4910 0.3860 0.085 Uiso 1 1 d R
H1WB H 0.5134 -0.4005 0.4161 0.085 Uiso 1 1 d R
C1 C 0.6581(2) -0.1408(2) 0.45635(19) 0.0227(6) Uani 1 1 d .
C2 C 0.6565(2) -0.0275(2) 0.49668(18) 0.0212(5) Uani 1 1 d .
C3 C 0.7080(2) -0.0037(2) 0.59661(19) 0.0277(6) Uani 1 1 d .
H3 H 0.7439 -0.0591 0.6382 0.033 Uiso 1 1 calc R
C4 C 0.7069(3) 0.1015(2) 0.6356(2) 0.0328(7) Uani 1 1 d .
C5 C 0.7642(4) 0.1273(3) 0.7440(3) 0.0670(14) Uani 1 1 d .
H5A H 0.7727 0.0614 0.7836 0.100 Uiso 1 1 calc R
H5B H 0.7190 0.1783 0.7730 0.100 Uiso 1 1 calc R
H5C H 0.8372 0.1585 0.7442 0.100 Uiso 1 1 calc R
C6 C 0.6522(3) 0.1825(2) 0.5719(2) 0.0300(6) Uani 1 1 d .
H6 H 0.6518 0.2536 0.5962 0.036 Uiso 1 1 calc R
C7 C 0.5980(2) 0.1598(2) 0.4725(2) 0.0240(6) Uani 1 1 d .
C8 C 0.5317(2) 0.2469(2) 0.4086(2) 0.0299(7) Uani 1 1 d .
C9 C 0.6000(2) 0.0546(2) 0.43524(19) 0.0227(6) Uani 1 1 d .
H9 H 0.5636 0.0388 0.3690 0.027 Uiso 1 1 calc R
C10 C 0.7758(2) -0.0177(2) 0.1512(2) 0.0242(6) Uani 1 1 d .
C11 C 0.8649(2) 0.0521(2) 0.21424(19) 0.0233(6) Uani 1 1 d .
C12 C 0.8554(2) 0.0819(3) 0.3132(2) 0.0324(7) Uani 1 1 d .
H12 H 0.7930 0.0588 0.3389 0.039 Uiso 1 1 calc R
C13 C 0.9370(3) 0.1452(3) 0.3735(2) 0.0401(8) Uani 1 1 d .
C14 C 0.9270(4) 0.1780(5) 0.4808(3) 0.0859(18) Uani 1 1 d .
H14A H 0.8563 0.2144 0.4790 0.129 Uiso 1 1 calc R
H14C H 0.9879 0.2263 0.5085 0.129 Uiso 1 1 calc R
H14B H 0.9307 0.1140 0.5227 0.129 Uiso 1 1 calc R
C15 C 1.0285(2) 0.1794(3) 0.3329(2) 0.0331(7) Uani 1 1 d .
H15 H 1.0828 0.2240 0.3717 0.040 Uiso 1 1 calc R
C16 C 1.0410(2) 0.1485(2) 0.23542(19) 0.0223(6) Uani 1 1 d .
C17 C 1.1448(2) 0.1819(2) 0.1977(2) 0.0236(6) Uani 1 1 d .
C18 C 0.9593(2) 0.0839(2) 0.17667(19) 0.0221(6) Uani 1 1 d .
H18 H 0.9677 0.0619 0.1120 0.027 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'
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
O6 Zn1 O7 93.56(9) 4_556 2_745
O6 Zn1 O1 106.35(8) 4_556 .
O7 Zn1 O1 109.61(9) 2_745 .
O6 Zn1 O1W 115.11(10) 4_556 .
O7 Zn1 O1W 114.71(11) 2_745 .
O1 Zn1 O1W 115.24(10) . .
O3 Zn2 O5 132.93(9) 2_645 .
O3 Zn2 O8 112.27(10) 2_645 2_745
O5 Zn2 O8 96.01(9) . 2_745
O3 Zn2 O2 100.11(9) 2_645 .
O5 Zn2 O2 107.01(9) . .
O8 Zn2 O2 106.60(8) 2_745 .
C1 O1 Zn1 117.41(17) . .
C1 O2 Zn2 139.45(19) . .
C8 O3 Zn2 113.34(19) . 2_655
C10 O5 Zn2 127.12(18) . .
C10 O6 Zn1 133.80(19) . 4
C17 O7 Zn1 135.45(19) . 2_755
C17 O8 Zn2 142.0(2) . 2_755
Zn1 O1W H1WA 109.4 . .
Zn1 O1W H1WB 109.4 . .
H1WA O1W H1WB 109.3 . .
O1 C1 O2 122.8(2) . .
O1 C1 C2 118.5(2) . .
O2 C1 C2 118.6(2) . .
C9 C2 C3 119.5(2) . .
C9 C2 C1 119.9(2) . .
C3 C2 C1 120.6(2) . .
C4 C3 C2 121.3(2) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C6 C4 C3 118.0(2) . .
C6 C4 C5 120.9(3) . .
C3 C4 C5 121.1(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 C7 121.5(3) . .
C4 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C9 C7 C6 119.5(2) . .
C9 C7 C8 120.2(2) . .
C6 C7 C8 120.2(2) . .
O4 C8 O3 123.5(3) . .
O4 C8 C7 120.3(3) . .
O3 C8 C7 116.1(3) . .
C7 C9 C2 120.1(2) . .
C7 C9 H9 119.9 . .
C2 C9 H9 119.9 . .
O6 C10 O5 125.0(2) . .
O6 C10 C11 116.1(2) . .
O5 C10 C11 118.9(2) . .
C18 C11 C12 119.6(2) . .
C18 C11 C10 120.4(2) . .
C12 C11 C10 120.0(2) . .
C13 C12 C11 121.2(3) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C15 118.2(3) . .
C12 C13 C14 121.4(3) . .
C15 C13 C14 120.3(3) . .
C13 C14 H14A 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
H14C C14 H14B 109.5 . .
C13 C15 C16 121.5(3) . .
C13 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C18 C16 C15 119.5(3) . .
C18 C16 C17 121.1(2) . .
C15 C16 C17 119.4(2) . .
O7 C17 O8 125.8(3) . .
O7 C17 C16 117.5(2) . .
O8 C17 C16 116.7(3) . .
C16 C18 C11 120.0(2) . .
C16 C18 H18 120.0 . .
C11 C18 H18 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.9489(19) 4_556
Zn1 O7 1.957(2) 2_745
Zn1 O1 1.9656(19) .
Zn1 O1W 1.996(2) .
Zn2 O3 1.9218(19) 2_645
Zn2 O5 1.9387(19) .
Zn2 O8 1.9500(19) 2_745
Zn2 O2 1.9550(19) .
O1 C1 1.258(3) .
O2 C1 1.262(3) .
O3 C8 1.276(3) .
O3 Zn2 1.9218(19) 2_655
O4 C8 1.243(4) .
O5 C10 1.263(3) .
O6 C10 1.254(3) .
O6 Zn1 1.9489(19) 4
O7 C17 1.249(3) .
O7 Zn1 1.957(2) 2_755
O8 C17 1.252(3) .
O8 Zn2 1.9500(19) 2_755
O1W H1WA 0.8537 .
O1W H1WB 0.8531 .
C1 C2 1.490(4) .
C2 C9 1.391(4) .
C2 C3 1.391(3) .
C3 C4 1.391(4) .
C3 H3 0.9300 .
C4 C6 1.389(4) .
C4 C5 1.514(4) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.391(4) .
C6 H6 0.9300 .
C7 C9 1.384(4) .
C7 C8 1.498(4) .
C9 H9 0.9300 .
C10 C11 1.499(3) .
C11 C18 1.388(4) .
C11 C12 1.399(4) .
C12 C13 1.383(4) .
C12 H12 0.9300 .
C13 C15 1.387(4) .
C13 C14 1.518(4) .
C14 H14A 0.9600 .
C14 H14C 0.9600 .
C14 H14B 0.9600 .
C15 C16 1.394(4) .
C15 H15 0.9300 .
C16 C18 1.383(4) .
C16 C17 1.496(4) .
C18 H18 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
O6 Zn1 O1 C1 179.1(2) 4_556
O7 Zn1 O1 C1 79.2(2) 2_745
O1W Zn1 O1 C1 -52.0(2) .
O3 Zn2 O2 C1 146.2(3) 2_645
O5 Zn2 O2 C1 -72.7(3) .
O8 Zn2 O2 C1 29.2(3) 2_745
O3 Zn2 O5 C10 -108.7(2) 2_645
O8 Zn2 O5 C10 19.5(2) 2_745
O2 Zn2 O5 C10 128.9(2) .
Zn1 O1 C1 O2 4.5(4) .
Zn1 O1 C1 C2 -177.16(18) .
Zn2 O2 C1 O1 -79.7(4) .
Zn2 O2 C1 C2 102.0(3) .
O1 C1 C2 C9 -177.6(3) .
O2 C1 C2 C9 0.8(4) .
O1 C1 C2 C3 0.3(4) .
O2 C1 C2 C3 178.7(3) .
C9 C2 C3 C4 -1.8(4) .
C1 C2 C3 C4 -179.7(3) .
C2 C3 C4 C6 0.3(5) .
C2 C3 C4 C5 -179.3(3) .
C3 C4 C6 C7 1.2(5) .
C5 C4 C6 C7 -179.2(3) .
C4 C6 C7 C9 -1.2(5) .
C4 C6 C7 C8 175.0(3) .
Zn2 O3 C8 O4 -16.2(4) 2_655
Zn2 O3 C8 C7 161.85(19) 2_655
C9 C7 C8 O4 -174.9(3) .
C6 C7 C8 O4 9.0(4) .
C9 C7 C8 O3 7.0(4) .
C6 C7 C8 O3 -169.2(3) .
C6 C7 C9 C2 -0.3(4) .
C8 C7 C9 C2 -176.5(2) .
C3 C2 C9 C7 1.8(4) .
C1 C2 C9 C7 179.7(2) .
Zn1 O6 C10 O5 -2.3(5) 4
Zn1 O6 C10 C11 178.8(2) 4
Zn2 O5 C10 O6 70.6(3) .
Zn2 O5 C10 C11 -110.5(3) .
O6 C10 C11 C18 2.9(4) .
O5 C10 C11 C18 -176.1(2) .
O6 C10 C11 C12 -174.5(3) .
O5 C10 C11 C12 6.6(4) .
C18 C11 C12 C13 1.8(5) .
C10 C11 C12 C13 179.2(3) .
C11 C12 C13 C15 0.6(5) .
C11 C12 C13 C14 179.8(4) .
C12 C13 C15 C16 -2.2(5) .
C14 C13 C15 C16 178.6(4) .
C13 C15 C16 C18 1.3(5) .
C13 C15 C16 C17 -176.3(3) .
Zn1 O7 C17 O8 0.1(5) 2_755
Zn1 O7 C17 C16 -178.33(19) 2_755
Zn2 O8 C17 O7 -16.5(5) 2_755
Zn2 O8 C17 C16 161.9(2) 2_755
C18 C16 C17 O7 -13.7(4) .
C15 C16 C17 O7 163.8(3) .
C18 C16 C17 O8 167.8(3) .
C15 C16 C17 O8 -14.7(4) .
C15 C16 C18 C11 1.1(4) .
C17 C16 C18 C11 178.7(2) .
C12 C11 C18 C16 -2.7(4) .
C10 C11 C18 C16 180.0(2) .
