#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:24:35 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210202.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_7210202
loop_
_publ_author_name
'Lou, Xin-Hua'
'Xu, Chen'
'Li, Hong-Mei'
'Wang, Zhi-Qiang'
'Guo, Hui'
'Xue, Dong-Xu'
_publ_section_title
;
 Metal-directed topological diversity of three fluorescent metal--organic
 frameworks based on a new tetracarboxylate strut
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4606
_journal_paper_doi               10.1039/c3ce40443a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C16 H6 O8 Zn2'
_chemical_formula_weight         456.95
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.105(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.213(5)
_cell_length_b                   14.723(6)
_cell_length_c                   8.994(4)
_cell_measurement_reflns_used    2220
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.77
_cell_volume                     1537.2(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5276
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.167
_exptl_absorpt_correction_T_max  0.7221
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0222
_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)+(0.0211P)²+2.3128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                1260
_reflns_number_total             1440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40443a.txt
_cod_data_source_block           bb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1537.1(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7210202
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 0.64465(2) -0.462383(17) 0.89715(3) 0.01848(10) Uani 1 1 d .
O1 O 0.59117(16) -0.34309(11) 0.8279(2) 0.0370(5) Uani 1 1 d .
O2 O 0.80689(14) -0.03381(12) 0.87212(19) 0.0267(4) Uani 1 1 d .
O3 O 0.70737(14) 0.02286(11) 0.6432(2) 0.0247(4) Uani 1 1 d .
O4 O 0.56520(15) 0.42228(11) 0.8691(2) 0.0260(4) Uani 1 1 d .
C1 C 0.5000 -0.3048(2) 0.7500 0.0229(8) Uani 1 2 d S
C2 C 0.5000 -0.2029(2) 0.7500 0.0189(7) Uani 1 2 d S
C3 C 0.6028(2) -0.15579(15) 0.7826(3) 0.0183(5) Uani 1 1 d .
H3 H 0.6723 -0.1872 0.8103 0.022 Uiso 1 1 calc R
C4 C 0.6024(2) -0.06116(15) 0.7740(3) 0.0168(5) Uani 1 1 d .
C5 C 0.5000 -0.0114(2) 0.7500 0.0156(7) Uani 1 2 d S
C6 C 0.5000 0.0902(2) 0.7500 0.0179(7) Uani 1 2 d S
C7 C 0.5790(2) 0.13884(16) 0.8685(3) 0.0251(6) Uani 1 1 d .
H7 H 0.6329 0.1077 0.9483 0.030 Uiso 1 1 calc R
C8 C 0.5783(2) 0.23297(16) 0.8692(3) 0.0259(6) Uani 1 1 d .
H8 H 0.6308 0.2643 0.9503 0.031 Uiso 1 1 calc R
C9 C 0.5000 0.2810(2) 0.7500 0.0206(7) Uani 1 2 d S
C10 C 0.5000 0.3830(2) 0.7500 0.0200(7) Uani 1 2 d S
C11 C 0.7130(2) -0.01912(15) 0.7671(3) 0.0177(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'
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 O4 131.19(8) . 1_545
O1 Zn1 O3 106.43(8) . 4_646
O4 Zn1 O3 109.41(7) 1_545 4_646
O1 Zn1 O2 109.23(8) . 7_647
O4 Zn1 O2 94.96(7) 1_545 7_647
O3 Zn1 O2 101.47(7) 4_646 7_647
C1 O1 Zn1 138.76(19) . .
C11 O2 Zn1 134.42(16) . 7_647
C11 O3 Zn1 114.75(15) . 4_656
C10 O4 Zn1 132.32(17) . 1_565
O1 C1 O1 126.5(3) 2_656 .
O1 C1 C2 116.77(16) 2_656 .
O1 C1 C2 116.77(16) . .
C3 C2 C3 119.8(3) . 2_656
C3 C2 C1 120.09(14) . .
C3 C2 C1 120.09(14) 2_656 .
C2 C3 C4 120.1(2) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 121.1(2) . .
C3 C4 C11 115.2(2) . .
C5 C4 C11 123.1(2) . .
C4 C5 C4 117.2(3) 2_656 .
C4 C5 C6 121.40(14) 2_656 .
C4 C5 C6 121.40(14) . .
C7 C6 C7 118.1(3) . 2_656
C7 C6 C5 120.96(15) . .
C7 C6 C5 120.96(15) 2_656 .
C8 C7 C6 121.0(2) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C9 120.6(2) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C8 C9 C8 118.7(3) 2_656 .
C8 C9 C10 120.64(15) 2_656 .
C8 C9 C10 120.64(15) . .
O4 C10 O4 125.3(3) . 2_656
O4 C10 C9 117.33(15) . .
O4 C10 C9 117.33(15) 2_656 .
O2 C11 O3 122.4(2) . .
O2 C11 C4 121.3(2) . .
O3 C11 C4 115.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9094(18) .
Zn1 O4 1.9329(17) 1_545
Zn1 O3 1.9630(18) 4_646
Zn1 O2 1.9739(18) 7_647
O1 C1 1.250(2) .
O2 C11 1.257(3) .
O2 Zn1 1.9739(18) 7_647
O3 C11 1.257(3) .
O3 Zn1 1.9630(18) 4_656
O4 C10 1.260(2) .
O4 Zn1 1.9329(17) 1_565
C1 O1 1.250(2) 2_656
C1 C2 1.501(5) .
C2 C3 1.384(3) .
C2 C3 1.384(3) 2_656
C3 C4 1.395(3) .
C3 H3 0.9300 .
C4 C5 1.407(3) .
C4 C11 1.504(3) .
C5 C4 1.407(3) 2_656
C5 C6 1.495(4) .
C6 C7 1.393(3) .
C6 C7 1.393(3) 2_656
C7 C8 1.386(3) .
C7 H7 0.9300 .
C8 C9 1.388(3) .
C8 H8 0.9300 .
C9 C8 1.388(3) 2_656
C9 C10 1.501(5) .
C10 O4 1.260(2) 2_656
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
O4 Zn1 O1 C1 -1.3(3) 1_545 .
O3 Zn1 O1 C1 134.6(2) 4_646 .
O2 Zn1 O1 C1 -116.6(2) 7_647 .
Zn1 O1 C1 O1 -9.15(16) . 2_656
Zn1 O1 C1 C2 170.85(16) . .
O1 C1 C2 C3 -156.81(15) 2_656 .
O1 C1 C2 C3 23.19(15) . .
O1 C1 C2 C3 23.19(15) 2_656 2_656
O1 C1 C2 C3 -156.81(15) . 2_656
C3 C2 C3 C4 -3.60(16) 2_656 .
C1 C2 C3 C4 176.40(16) . .
C2 C3 C4 C5 7.3(3) . .
C2 C3 C4 C11 -163.67(18) . .
C3 C4 C5 C4 -3.63(16) . 2_656
C11 C4 C5 C4 166.6(2) . 2_656
C3 C4 C5 C6 176.37(16) . .
C11 C4 C5 C6 -13.4(2) . .
C4 C5 C6 C7 131.82(17) 2_656 .
C4 C5 C6 C7 -48.18(17) . .
C4 C5 C6 C7 -48.18(17) 2_656 2_656
C4 C5 C6 C7 131.82(17) . 2_656
C7 C6 C7 C8 0.56(19) 2_656 .
C5 C6 C7 C8 -179.44(19) . .
C6 C7 C8 C9 -1.1(4) . .
C7 C8 C9 C8 0.56(19) . 2_656
C7 C8 C9 C10 -179.44(19) . .
Zn1 O4 C10 O4 -29.92(13) 1_565 2_656
Zn1 O4 C10 C9 150.08(13) 1_565 .
C8 C9 C10 O4 173.02(16) 2_656 .
C8 C9 C10 O4 -6.98(16) . .
C8 C9 C10 O4 -6.98(16) 2_656 2_656
C8 C9 C10 O4 173.02(16) . 2_656
Zn1 O2 C11 O3 143.80(19) 7_647 .
Zn1 O2 C11 C4 -44.0(3) 7_647 .
Zn1 O3 C11 O2 14.0(3) 4_656 .
Zn1 O3 C11 C4 -158.53(15) 4_656 .
C3 C4 C11 O2 -57.0(3) . .
C5 C4 C11 O2 132.2(2) . .
C3 C4 C11 O3 115.7(2) . .
C5 C4 C11 O3 -55.1(3) . .
