#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:37:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179854 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015077.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_7015077
loop_
_publ_author_name
'Fang, Shao-Ming'
'Hu, Min'
'Zhang, Qiang'
'Du, Miao'
'Liu, Chun-Sen'
_publ_section_title
;
 Ag(I) and Zn(II) coordination polymers with a bulky naphthalene-based
 dicarboxyl tecton and different 4,4'-bipyridyl-like bridging
 co-ligands: structural regulation and properties.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4527
_journal_page_last               4541
_journal_paper_doi               10.1039/c0dt00903b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C12 H10 O6 Zn'
_chemical_formula_weight         315.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.8248(5)
_cell_length_b                   8.8552(4)
_cell_length_c                   25.3482(13)
_cell_measurement_reflns_used    3423
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.2181
_cell_measurement_theta_min      3.0527
_cell_volume                     2429.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.7360
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0279
_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)+(0.0150P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                1264
_reflns_number_total             2143
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0dt00903b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7015077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.18106(3) -0.00149(5) 0.496638(14) 0.03048(10) Uani 1 1 d . . .
C1 C 0.1876(3) 0.2930(3) 0.56158(12) 0.0234(7) Uani 1 1 d . . .
C2 C 0.1435(2) 0.2402(3) 0.61443(12) 0.0218(7) Uani 1 1 d . . .
C3 C 0.2046(3) 0.2862(4) 0.65900(12) 0.0327(8) Uani 1 1 d . . .
H3A H 0.2708 0.3525 0.6558 0.039 Uiso 1 1 calc R . .
C4 C 0.1696(3) 0.2356(4) 0.70921(12) 0.0341(8) Uani 1 1 d . . .
C5 C 0.2311(3) 0.2818(4) 0.75602(13) 0.0515(11) Uani 1 1 d . . .
H5A H 0.2984 0.3468 0.7537 0.062 Uiso 1 1 calc R . .
C6 C 0.1931(4) 0.2321(5) 0.80418(14) 0.0639(12) Uani 1 1 d . . .
H6A H 0.2354 0.2619 0.8344 0.077 Uiso 1 1 calc R . .
C7 C 0.0920(4) 0.1378(5) 0.80848(14) 0.0641(13) Uani 1 1 d . . .
H7A H 0.0656 0.1068 0.8417 0.077 Uiso 1 1 calc R . .
C8 C 0.0309(3) 0.0896(4) 0.76489(13) 0.0527(11) Uani 1 1 d . . .
H8A H -0.0362 0.0249 0.7685 0.063 Uiso 1 1 calc R . .
C9 C 0.0679(3) 0.1366(4) 0.71409(12) 0.0330(8) Uani 1 1 d . . .
C10 C 0.0079(3) 0.0890(3) 0.66786(11) 0.0319(7) Uani 1 1 d . . .
H10A H -0.0583 0.0224 0.6706 0.038 Uiso 1 1 calc R . .
C11 C 0.0432(2) 0.1370(3) 0.61917(11) 0.0213(7) Uani 1 1 d . . .
C12 C -0.0309(3) 0.0868(4) 0.57260(12) 0.0247(8) Uani 1 1 d . . .
O1 O 0.17151(17) 0.2145(2) 0.52146(7) 0.0285(5) Uani 1 1 d . . .
O2 O 0.24072(19) 0.4195(2) 0.56065(8) 0.0392(6) Uani 1 1 d . . .
O3 O -0.0196(2) -0.0449(2) 0.55552(9) 0.0472(7) Uani 1 1 d . . .
O4 O -0.1062(2) 0.1738(2) 0.55113(8) 0.0399(6) Uani 1 1 d . . .
O5 O 0.31781(18) 0.0389(2) 0.44500(9) 0.0503(7) Uani 1 1 d . . .
H1W H 0.3777 -0.0231 0.4441 0.060 Uiso 1 1 d R . .
H2W H 0.3430 0.1298 0.4457 0.060 Uiso 1 1 d R . .
O6 O 0.51890(19) 0.8656(2) 0.43456(9) 0.0574(7) Uani 1 1 d . . .
H3W H 0.5923 0.8997 0.4352 0.069 Uiso 1 1 d R . .
H4W H 0.5165 0.7701 0.4377 0.069 Uiso 1 1 d 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
_geom_angle_publ_flag
O2 Zn1 O5 106.54(9) 8_655 . ?
O2 Zn1 O1 95.87(8) 8_655 . ?
O5 Zn1 O1 94.15(8) . . ?
O2 Zn1 O4 112.53(9) 8_655 5_556 ?
O5 Zn1 O4 92.17(9) . 5_556 ?
O1 Zn1 O4 147.72(8) . 5_556 ?
O2 Zn1 O3 153.58(9) 8_655 5_556 ?
O5 Zn1 O3 99.13(9) . 5_556 ?
O1 Zn1 O3 88.28(8) . 5_556 ?
O4 Zn1 O3 59.46(7) 5_556 5_556 ?
O2 Zn1 C12 138.75(10) 8_655 5_556 ?
O5 Zn1 C12 94.31(9) . 5_556 ?
O1 Zn1 C12 118.10(9) . 5_556 ?
O4 Zn1 C12 29.73(8) 5_556 5_556 ?
O3 Zn1 C12 29.87(8) 5_556 5_556 ?
O1 C1 O2 123.1(3) . . ?
O1 C1 C2 120.8(3) . . ?
O2 C1 C2 116.1(3) . . ?
C3 C2 C11 119.3(3) . . ?
C3 C2 C1 119.4(3) . . ?
C11 C2 C1 121.3(3) . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 C9 119.3(3) . . ?
C3 C4 C5 122.6(3) . . ?
C9 C4 C5 118.1(3) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C10 C9 C8 122.8(3) . . ?
C10 C9 C4 118.3(3) . . ?
C8 C9 C4 119.0(3) . . ?
C11 C10 C9 122.2(3) . . ?
C11 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
C10 C11 C2 119.4(3) . . ?
C10 C11 C12 118.2(3) . . ?
C2 C11 C12 122.2(3) . . ?
O4 C12 O3 119.3(3) . . ?
O4 C12 C11 120.8(3) . . ?
O3 C12 C11 119.9(3) . . ?
O4 C12 Zn1 57.13(15) . 5_556 ?
O3 C12 Zn1 62.64(17) . 5_556 ?
C11 C12 Zn1 171.8(2) . 5_556 ?
C1 O1 Zn1 141.07(18) . . ?
C1 O2 Zn1 122.0(2) . 8_665 ?
C12 O3 Zn1 87.49(19) . 5_556 ?
C12 O4 Zn1 93.14(18) . 5_556 ?
Zn1 O5 H1W 117.7 . . ?
Zn1 O5 H2W 113.0 . . ?
H1W O5 H2W 111.6 . . ?
H3W O6 H4W 112.3 . . ?
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 O2 1.959(2) 8_655 ?
Zn1 O5 2.0080(19) . ?
Zn1 O1 2.0162(19) . ?
Zn1 O4 2.110(2) 5_556 ?
Zn1 O3 2.230(2) 5_556 ?
Zn1 C12 2.508(3) 5_556 ?
C1 O1 1.244(3) . ?
C1 O2 1.260(3) . ?
C1 C2 1.497(4) . ?
C2 C3 1.371(4) . ?
C2 C11 1.424(3) . ?
C3 C4 1.402(4) . ?
C3 H3A 0.9300 . ?
C4 C9 1.412(4) . ?
C4 C5 1.421(4) . ?
C5 C6 1.361(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.380(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.357(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.411(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.405(4) . ?
C10 C11 1.360(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.495(4) . ?
C12 O4 1.246(3) . ?
C12 O3 1.250(3) . ?
C12 Zn1 2.508(3) 5_556 ?
O2 Zn1 1.959(2) 8_665 ?
O3 Zn1 2.230(2) 5_556 ?
O4 Zn1 2.110(2) 5_556 ?
O5 H1W 0.8500 . ?
O5 H2W 0.8500 . ?
O6 H3W 0.8500 . ?
O6 H4W 0.8500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 151.2(3) . . . . ?
O2 C1 C2 C3 -28.9(4) . . . . ?
O1 C1 C2 C11 -25.6(4) . . . . ?
O2 C1 C2 C11 154.4(3) . . . . ?
C11 C2 C3 C4 -0.9(4) . . . . ?
C1 C2 C3 C4 -177.7(3) . . . . ?
C2 C3 C4 C9 -0.9(4) . . . . ?
C2 C3 C4 C5 -179.8(3) . . . . ?
C3 C4 C5 C6 178.9(3) . . . . ?
C9 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C5 C6 C7 C8 1.7(6) . . . . ?
C6 C7 C8 C9 -0.9(6) . . . . ?
C7 C8 C9 C10 179.6(3) . . . . ?
C7 C8 C9 C4 -0.4(5) . . . . ?
C3 C4 C9 C10 1.9(4) . . . . ?
C5 C4 C9 C10 -179.1(3) . . . . ?
C3 C4 C9 C8 -178.1(3) . . . . ?
C5 C4 C9 C8 0.9(4) . . . . ?
C8 C9 C10 C11 178.9(3) . . . . ?
C4 C9 C10 C11 -1.1(4) . . . . ?
C9 C10 C11 C2 -0.6(4) . . . . ?
C9 C10 C11 C12 -176.6(3) . . . . ?
C3 C2 C11 C10 1.6(4) . . . . ?
C1 C2 C11 C10 178.4(3) . . . . ?
C3 C2 C11 C12 177.5(3) . . . . ?
C1 C2 C11 C12 -5.8(4) . . . . ?
C10 C11 C12 O4 102.5(3) . . . . ?
C2 C11 C12 O4 -73.3(4) . . . . ?
C10 C11 C12 O3 -76.0(4) . . . . ?
C2 C11 C12 O3 108.2(3) . . . . ?
O2 C1 O1 Zn1 137.8(2) . . . . ?
C2 C1 O1 Zn1 -42.2(4) . . . . ?
O2 Zn1 O1 C1 -8.8(3) 8_655 . . . ?
O5 Zn1 O1 C1 -116.0(3) . . . . ?
O4 Zn1 O1 C1 143.3(3) 5_556 . . . ?
O3 Zn1 O1 C1 145.0(3) 5_556 . . . ?
C12 Zn1 O1 C1 146.9(3) 5_556 . . . ?
O1 C1 O2 Zn1 -6.1(4) . . . 8_665 ?
C2 C1 O2 Zn1 173.90(17) . . . 8_665 ?
O4 C12 O3 Zn1 -7.4(3) . . . 5_556 ?
C11 C12 O3 Zn1 171.1(2) . . . 5_556 ?
O3 C12 O4 Zn1 7.8(3) . . . 5_556 ?
C11 C12 O4 Zn1 -170.7(2) . . . 5_556 ?
