#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304387.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_4304387
loop_
_publ_author_name
'Xin-Yi Wang'
'Slavi C. Sevov'
_publ_section_title
;
Synthesis, Structures, and Magnetic Properties of Metal-Coordination
Polymers with Benzenepentacarboxylate Linkers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1037
_journal_page_last               1043
_journal_paper_doi               10.1021/ic701893z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '(C11 H O10), Zn3, (OH),3(H2O)'
_chemical_formula_sum            'C11 H8 O14 Zn3'
_chemical_formula_weight         560.28
_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                 98.455(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5418(10)
_cell_length_b                   10.3220(10)
_cell_length_c                   13.4660(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2686.7(4)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977
_computing_data_collection       CAD4_(Enraf-Nonius,_1977
_computing_data_reduction        SDS_Package_(Enraf-Nonius,_1985
_computing_molecular_graphics    Diomand
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       omega-2theta
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2465
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    5.409
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       bar
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2354
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0406
_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)+(0.0657P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                1866
_reflns_number_total             2354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701893z-file003_2.cif
_cod_data_source_block           ZnBPCA-2-Zn
_cod_database_code               4304387
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.33803(3) 0.09370(6) 0.17290(5) 0.01294(19) Uani 1 1 d . . .
Zn2 Zn 0.54301(3) 0.91506(6) 0.42138(5) 0.01188(19) Uani 1 1 d . . .
Zn3 Zn 0.66029(3) 0.75269(6) 0.34551(5) 0.0159(2) Uani 1 1 d . . .
O1 O 0.5709(2) 0.6533(4) 0.3564(4) 0.0214(10) Uani 1 1 d . . .
O2 O 0.48058(19) 0.7707(3) 0.3816(3) 0.0161(9) Uani 1 1 d . . .
O3 O 0.3365(2) 0.7357(3) 0.3039(3) 0.0146(8) Uani 1 1 d . . .
O4 O 0.3468(2) 0.6837(4) 0.4647(3) 0.0204(9) Uani 1 1 d . . .
O5 O 0.25555(18) 0.5082(4) 0.3107(3) 0.0158(9) Uani 1 1 d . . .
O6 O 0.2580(2) 0.3215(4) 0.3942(3) 0.0175(9) Uani 1 1 d . . .
O7 O 0.36999(19) 0.1459(4) 0.4906(3) 0.0146(8) Uani 1 1 d . . .
O8 O 0.3474(2) 0.1037(4) 0.3283(3) 0.0168(9) Uani 1 1 d . . .
O9 O 0.4996(2) 0.0871(3) 0.4256(3) 0.0148(9) Uani 1 1 d . . .
O10 O 0.56820(19) 0.1947(4) 0.3367(3) 0.0168(9) Uani 1 1 d . . .
O11 O 0.60653(19) 0.9227(3) 0.3175(3) 0.0119(8) Uani 1 1 d D . .
O12 O 0.7043(2) 0.5729(4) 0.3817(3) 0.0248(10) Uani 1 1 d D . .
O13 O 0.2959(2) 0.2803(4) 0.1632(3) 0.0193(9) Uani 1 1 d D . .
O14 O 0.3135(2) 0.0853(4) 0.0179(3) 0.0215(9) Uani 1 1 d D . .
C1 C 0.4687(3) 0.5406(5) 0.3672(4) 0.0111(11) Uani 1 1 d . . .
C2 C 0.3977(3) 0.5388(5) 0.3666(4) 0.0108(11) Uani 1 1 d . . .
C3 C 0.3644(3) 0.4197(5) 0.3704(4) 0.0102(11) Uani 1 1 d . . .
C4 C 0.4027(3) 0.3047(5) 0.3812(4) 0.0096(11) Uani 1 1 d . . .
C5 C 0.4737(3) 0.3084(5) 0.3789(4) 0.0082(11) Uani 1 1 d . . .
C6 C 0.5058(3) 0.4257(5) 0.3694(4) 0.0115(11) Uani 1 1 d . . .
H6 H 0.577(5) 0.593(9) 0.338(8) 0.065(11) Uiso 1 1 d . . .
C7 C 0.5099(3) 0.6642(5) 0.3683(4) 0.0113(11) Uani 1 1 d . . .
C8 C 0.3578(3) 0.6628(5) 0.3778(4) 0.0126(12) Uani 1 1 d . . .
C9 C 0.2870(3) 0.4154(5) 0.3584(4) 0.0128(12) Uani 1 1 d . . .
C10 C 0.3699(3) 0.1758(5) 0.3975(4) 0.0098(11) Uani 1 1 d . . .
C11 C 0.5179(3) 0.1881(5) 0.3799(4) 0.0094(11) Uani 1 1 d . . .
H11 H 0.586(4) 0.900(8) 0.251(3) 0.065(11) Uiso 1 1 d D . .
H13A H 0.300(4) 0.330(7) 0.106(4) 0.065(11) Uiso 1 1 d D . .
H12A H 0.726(3) 0.561(8) 0.323(3) 0.065(11) Uiso 1 1 d D . .
H12B H 0.742(3) 0.574(8) 0.436(3) 0.065(11) Uiso 1 1 d D . .
H13B H 0.2486(15) 0.276(8) 0.170(6) 0.065(11) Uiso 1 1 d D . .
H14A H 0.336(4) 0.015(4) -0.010(6) 0.065(11) Uiso 1 1 d D . .
H14B H 0.333(4) 0.162(4) -0.004(6) 0.065(11) Uiso 1 1 d 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
_geom_angle_publ_flag
O11 Zn1 O5 95.31(15) 2_645 4_545 ?
O11 Zn1 O14 93.93(15) 2_645 . ?
O5 Zn1 O14 90.69(17) 4_545 . ?
O11 Zn1 O8 90.67(15) 2_645 . ?
O5 Zn1 O8 82.07(15) 4_545 . ?
O14 Zn1 O8 171.75(17) . . ?
O11 Zn1 O13 171.56(15) 2_645 . ?
O5 Zn1 O13 93.08(15) 4_545 . ?
O14 Zn1 O13 86.85(16) . . ?
O8 Zn1 O13 89.60(16) . . ?
O11 Zn1 O10 88.51(15) 2_645 2_655 ?
O5 Zn1 O10 175.21(15) 4_545 2_655 ?
O14 Zn1 O10 91.94(16) . 2_655 ?
O8 Zn1 O10 95.02(15) . 2_655 ?
O13 Zn1 O10 83.07(15) . 2_655 ?
O2 Zn2 O9 116.20(16) . 1_565 ?
O2 Zn2 O11 105.38(16) . . ?
O9 Zn2 O11 107.32(15) 1_565 . ?
O2 Zn2 O7 111.15(16) . 5_666 ?
O9 Zn2 O7 126.21(17) 1_565 5_666 ?
O11 Zn2 O7 82.40(15) . 5_666 ?
O2 Zn2 O9 86.86(15) . 5_666 ?
O9 Zn2 O9 76.85(15) 1_565 5_666 ?
O11 Zn2 O9 162.76(15) . 5_666 ?
O7 Zn2 O9 81.84(14) 5_666 5_666 ?
O2 Zn2 Zn3 87.69(11) . . ?
O9 Zn2 Zn3 146.12(11) 1_565 . ?
O11 Zn2 Zn3 40.05(10) . . ?
O7 Zn2 Zn3 55.42(11) 5_666 . ?
O9 Zn2 Zn3 131.05(9) 5_666 . ?
O3 Zn3 O1 100.29(17) 2_655 . ?
O3 Zn3 O11 88.93(15) 2_655 . ?
O1 Zn3 O11 91.27(16) . . ?
O3 Zn3 O6 100.58(16) 2_655 3 ?
O1 Zn3 O6 155.95(17) . 3 ?
O11 Zn3 O6 100.93(15) . 3 ?
O3 Zn3 O12 94.81(17) 2_655 . ?
O1 Zn3 O12 82.16(17) . . ?
O11 Zn3 O12 172.91(16) . . ?
O6 Zn3 O12 84.31(16) 3 . ?
O3 Zn3 Zn2 120.04(11) 2_655 . ?
O1 Zn3 Zn2 64.64(12) . . ?
O11 Zn3 Zn2 38.92(10) . . ?
O6 Zn3 Zn2 113.69(12) 3 . ?
O12 Zn3 Zn2 134.49(13) . . ?
C7 O1 Zn3 144.7(4) . . ?
C7 O2 Zn2 115.2(3) . . ?
C8 O3 Zn3 140.8(4) . 2_655 ?
C9 O5 Zn1 129.8(3) . 4 ?
C9 O6 Zn3 126.6(4) . 3_445 ?
C10 O7 Zn2 121.6(3) . 5_666 ?
C10 O8 Zn1 140.0(4) . . ?
C11 O9 Zn2 124.4(3) . 1_545 ?
C11 O9 Zn2 126.1(3) . 5_666 ?
Zn2 O9 Zn2 103.16(15) 1_545 5_666 ?
C11 O10 Zn1 139.9(4) . 2_655 ?
Zn2 O11 Zn3 101.03(16) . . ?
Zn2 O11 Zn1 111.31(17) . 2_665 ?
Zn3 O11 Zn1 118.02(18) . 2_665 ?
C2 C1 C6 120.6(5) . . ?
C2 C1 C7 122.9(5) . . ?
C6 C1 C7 116.5(5) . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 C8 121.1(5) . . ?
C3 C2 C8 119.4(5) . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 C9 119.4(5) . . ?
C4 C3 C9 120.1(5) . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 C10 118.3(5) . . ?
C3 C4 C10 122.1(5) . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 C11 117.0(5) . . ?
C4 C5 C11 123.2(5) . . ?
C5 C6 C1 120.5(5) . . ?
O1 C7 O2 124.4(5) . . ?
O1 C7 C1 116.6(5) . . ?
O2 C7 C1 119.0(5) . . ?
O4 C8 O3 123.7(5) . . ?
O4 C8 C2 113.8(5) . . ?
O3 C8 C2 122.5(5) . . ?
O6 C9 O5 124.6(5) . . ?
O6 C9 C3 119.2(5) . . ?
O5 C9 C3 116.2(5) . . ?
O8 C10 O7 122.9(5) . . ?
O8 C10 C4 122.7(5) . . ?
O7 C10 C4 114.4(4) . . ?
O10 C11 O9 125.1(5) . . ?
O10 C11 C5 116.8(5) . . ?
O9 C11 C5 118.1(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O11 2.065(4) 2_645 ?
Zn1 O5 2.071(4) 4_545 ?
Zn1 O14 2.073(4) . ?
Zn1 O8 2.076(4) . ?
Zn1 O13 2.091(4) . ?
Zn1 O10 2.128(4) 2_655 ?
Zn2 O2 1.950(4) . ?
Zn2 O9 1.972(4) 1_565 ?
Zn2 O11 2.003(4) . ?
Zn2 O7 2.025(4) 5_666 ?
Zn2 O9 2.334(4) 5_666 ?
Zn2 Zn3 3.1295(9) . ?
Zn3 O3 2.030(4) 2_655 ?
Zn3 O1 2.050(4) . ?
Zn3 O11 2.052(4) . ?
Zn3 O6 2.052(4) 3 ?
Zn3 O12 2.073(4) . ?
O1 C7 1.230(7) . ?
O2 C7 1.265(6) . ?
O3 C8 1.268(6) . ?
O3 Zn3 2.030(4) 2_655 ?
O4 C8 1.239(7) . ?
O5 C9 1.262(7) . ?
O5 Zn1 2.071(4) 4 ?
O6 C9 1.254(6) . ?
O6 Zn3 2.052(4) 3_445 ?
O7 C10 1.292(6) . ?
O7 Zn2 2.025(4) 5_666 ?
O8 C10 1.223(6) . ?
O9 C11 1.288(6) . ?
O9 Zn2 1.972(4) 1_545 ?
O9 Zn2 2.334(4) 5_666 ?
O10 C11 1.215(7) . ?
O10 Zn1 2.128(4) 2_655 ?
O11 Zn1 2.065(4) 2_665 ?
C1 C2 1.387(7) . ?
C1 C6 1.388(7) . ?
C1 C7 1.507(7) . ?
C2 C3 1.395(7) . ?
C2 C8 1.518(7) . ?
C3 C4 1.399(7) . ?
C3 C9 1.499(8) . ?
C4 C5 1.393(7) . ?
C4 C10 1.506(7) . ?
C5 C6 1.379(7) . ?
C5 C11 1.512(7) . ?
