#------------------------------------------------------------------------------
#$Date: 2021-06-08 12:38:01 +0300 (Tue, 08 Jun 2021) $
#$Revision: 266265 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563228.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_1563228
loop_
_publ_author_name
'Deka, Himangshu'
'Sarma, Rupam'
'Kumari, Satchi'
'Khare, Alika'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Different geometrical arrangements in carboxylate coordination polymers
 of flexible dicarboxylic acid
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1726
_journal_page_last               1734
_journal_paper_doi               10.1016/j.jssc.2011.05.004
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'C14 H14 O8 Zn'
_chemical_formula_weight         375.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                91.089(4)
_cell_angle_beta                 97.389(4)
_cell_angle_gamma                95.697(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3001(4)
_cell_length_b                   7.6324(4)
_cell_length_c                   12.8284(7)
_cell_measurement_reflns_used    2571
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      3.08
_cell_volume                     704.96(7)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5430
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                2076
_reflns_number_total             2424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-1726.cif
_cod_data_source_block           zn27dia_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563228
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.7663(4) 0.6507(3) 0.8926(2) 0.0401(7) Uani 1 1 d . . .
C14 C 0.9346(5) 0.6259(4) 0.8901(3) 0.0280(8) Uani 1 1 d . . .
Zn1 Zn 0.66592(5) -0.14985(5) -0.04321(3) 0.02992(19) Uani 1 1 d . . .
O8 O 0.4457(4) -0.3251(4) 0.0050(3) 0.0490(8) Uani 1 1 d . . .
H8 H 0.3459 -0.3025 -0.0260 0.074 Uiso 1 1 calc R . .
H6B H 0.9336 0.0178 -0.1432 0.074 Uiso 1 1 d R . .
H8B H 0.5097 -0.3747 0.0168 0.074 Uiso 1 1 d R . .
O1 O 0.7670(4) -0.0726(4) 0.1047(2) 0.0386(7) Uani 1 1 d . . .
O7 O 0.4731(4) -0.0623(4) -0.1457(3) 0.0522(8) Uani 1 1 d . . .
O2 O 0.9801(4) 0.0651(4) 0.2750(2) 0.0384(7) Uani 1 1 d . . .
O6 O 0.8426(4) 0.0495(3) -0.0983(2) 0.0339(6) Uani 1 1 d . . .
H6 H 0.8915 0.1150 -0.0489 0.051 Uiso 1 1 calc R . .
O4 O 1.0690(4) 0.6961(3) 0.9497(2) 0.0393(7) Uani 1 1 d . . .
O3 O 1.1538(4) 0.4880(4) 0.7999(2) 0.0410(7) Uani 1 1 d . . .
C3 C 1.0908(5) 0.1324(5) 0.3653(3) 0.0320(8) Uani 1 1 d . . .
C8 C 1.0239(5) 0.2018(5) 0.4498(3) 0.0324(8) Uani 1 1 d . . .
H8A H 0.8965 0.2022 0.4496 0.039 Uiso 1 1 calc R . .
C7 C 1.1482(5) 0.2734(5) 0.5381(3) 0.0304(8) Uani 1 1 d . . .
C6 C 1.3400(5) 0.2729(5) 0.5367(3) 0.0359(9) Uani 1 1 d . . .
C5 C 1.4026(6) 0.1983(7) 0.4474(4) 0.0505(12) Uani 1 1 d . . .
H5 H 1.5294 0.1953 0.4462 0.061 Uiso 1 1 calc R . .
C4 C 1.2809(6) 0.1306(6) 0.3632(3) 0.0423(10) Uani 1 1 d . . .
H4A H 1.3246 0.0835 0.3049 0.051 Uiso 1 1 calc R . .
C2 C 0.7857(5) 0.0760(5) 0.2709(3) 0.0331(8) Uani 1 1 d . . .
H2A H 0.7636 0.1966 0.2859 0.040 Uiso 1 1 calc R . .
H2B H 0.7377 0.0026 0.3242 0.040 Uiso 1 1 calc R . .
C1 C 0.6850(5) 0.0163(5) 0.1639(3) 0.0282(8) Uani 1 1 d . . .
C12 C 1.0829(5) 0.3429(5) 0.6275(3) 0.0334(9) Uani 1 1 d . . .
H12 H 0.9557 0.3409 0.6292 0.040 Uiso 1 1 calc R . .
C11 C 1.2030(5) 0.4128(5) 0.7112(3) 0.0333(9) Uani 1 1 d . . .
C10 C 1.3955(5) 0.4174(6) 0.7094(4) 0.0428(10) Uani 1 1 d . . .
H10 H 1.4777 0.4694 0.7655 0.051 Uiso 1 1 calc R . .
C9 C 1.4611(6) 0.3458(7) 0.6257(4) 0.0505(12) Uani 1 1 d . . .
H9 H 1.5886 0.3446 0.6267 0.061 Uiso 1 1 calc R . .
C13 C 0.9598(5) 0.4984(5) 0.8030(3) 0.0347(9) Uani 1 1 d . . .
H13A H 0.8995 0.3829 0.8150 0.042 Uiso 1 1 calc R . .
H13B H 0.9031 0.5379 0.7361 0.042 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'
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'
H H 0.0000 0.0000 '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
C14 O5 Zn1 128.3(2) . 1_566
O4 C14 O5 126.1(4) . .
O4 C14 C13 121.1(3) . .
O5 C14 C13 112.8(3) . .
O5 Zn1 O7 109.24(14) 1_544 .
O5 Zn1 O1 118.69(12) 1_544 .
O7 Zn1 O1 132.07(13) . .
O5 Zn1 O6 96.98(11) 1_544 .
O7 Zn1 O6 84.52(12) . .
O1 Zn1 O6 89.63(11) . .
O5 Zn1 O8 90.39(12) 1_544 .
O7 Zn1 O8 86.29(13) . .
O1 Zn1 O8 93.12(12) . .
O6 Zn1 O8 169.72(11) . .
Zn1 O8 H8 109.5 . .
Zn1 O8 H8B 83.8 . .
H8 O8 H8B 153.7 . .
C1 O1 Zn1 124.6(3) . .
C1 O7 Zn1 147.9(3) 2_655 .
C3 O2 C2 116.6(3) . .
Zn1 O6 H6B 119.1 . .
Zn1 O6 H6 109.5 . .
H6B O6 H6 111.4 . .
C11 O3 C13 117.0(3) . .
C8 C3 O2 124.0(3) . .
C8 C3 C4 121.1(4) . .
O2 C3 C4 114.9(3) . .
C3 C8 C7 120.2(4) . .
C3 C8 H8A 119.9 . .
C7 C8 H8A 119.9 . .
C6 C7 C12 119.4(4) . .
C6 C7 C8 119.1(4) . .
C12 C7 C8 121.5(3) . .
C7 C6 C5 118.6(4) . .
C7 C6 C9 118.0(4) . .
C5 C6 C9 123.5(4) . .
C4 C5 C6 121.4(4) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C4 C3 119.6(4) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
O2 C2 C1 110.8(3) . .
O2 C2 H2A 109.5 . .
C1 C2 H2A 109.5 . .
O2 C2 H2B 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
O7 C1 O1 127.5(4) 2_655 .
O7 C1 C2 114.1(3) 2_655 .
O1 C1 C2 118.3(3) . .
C11 C12 C7 121.0(3) . .
C11 C12 H12 119.5 . .
C7 C12 H12 119.5 . .
C12 C11 O3 125.5(4) . .
C12 C11 C10 120.1(4) . .
O3 C11 C10 114.4(3) . .
C9 C10 C11 119.8(4) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C10 C9 C6 121.6(4) . .
C10 C9 H9 119.2 . .
C6 C9 H9 119.2 . .
O3 C13 C14 109.5(3) . .
O3 C13 H13A 109.8 . .
C14 C13 H13A 109.8 . .
O3 C13 H13B 109.8 . .
C14 C13 H13B 109.8 . .
H13A C13 H13B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 C14 1.266(4) .
O5 Zn1 1.965(3) 1_566
C14 O4 1.233(4) .
C14 C13 1.509(5) .
Zn1 O5 1.965(3) 1_544
Zn1 O7 1.975(3) .
Zn1 O1 2.001(3) .
Zn1 O6 2.089(3) .
Zn1 O8 2.149(3) .
O8 H8 0.8200 .
O8 H8B 0.6355 .
O1 C1 1.254(5) .
O7 C1 1.235(4) 2_655
O2 C3 1.383(5) .
O2 C2 1.424(5) .
O6 H6B 0.9783 .
O6 H6 0.8200 .
O3 C11 1.369(5) .
O3 C13 1.432(5) .
C3 C8 1.364(6) .
C3 C4 1.393(5) .
C8 C7 1.421(5) .
C8 H8A 0.9300 .
C7 C6 1.403(5) .
C7 C12 1.411(5) .
C6 C5 1.416(6) .
C6 C9 1.419(6) .
C5 C4 1.365(6) .
C5 H5 0.9300 .
C4 H4A 0.9300 .
C2 C1 1.511(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C1 O7 1.235(4) 2_655
C12 C11 1.360(5) .
C12 H12 0.9300 .
C11 C10 1.405(5) .
C10 C9 1.358(6) .
C10 H10 0.9300 .
C9 H9 0.9300 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
