#------------------------------------------------------------------------------
#$Date: 2021-11-12 11:54:31 +0200 (Fri, 12 Nov 2021) $
#$Revision: 270616 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565199.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_1565199
loop_
_publ_author_name
'Moreno-Gómez, Laura'
'Sánchez-Férez, Francisco'
'Calvet, Teresa'
'Font-Bardia, Mercè'
'Pons, Josefina'
_publ_section_title
;
 Zn(II) and Cd(II) monomer, dimer and polymer compounds coordinated by
 benzoic acid and 4-acetylpyridine: Synthesis and crystal structures
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119561
_journal_paper_doi               10.1016/j.ica.2020.119561
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         'C28 H20 O8 Zn2'
_chemical_formula_sum            'C28 H20 O8 Zn2'
_chemical_formula_weight         615.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.670(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8064(4)
_cell_length_b                   12.6391(4)
_cell_length_c                   18.8322(8)
_cell_measurement_reflns_used    8203
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.51
_cell_volume                     2527.69(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35296
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.109
_diffrn_reflns_theta_min         2.505
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   multi-scan'
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0220P)²+5.9770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4248
_reflns_number_total             5564
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            compound1.cif
_cod_data_source_block           mo_C20XB46_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565199
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.46008(3) 0.19564(3) 0.20756(2) 0.01382(10) Uani 1 1 d . . . . .
Zn2 Zn 0.34639(3) 0.51794(3) 0.21216(2) 0.01381(10) Uani 1 1 d . . . . .
O1 O 0.6174(2) 0.27023(18) 0.23908(13) 0.0195(5) Uani 1 1 d . . . . .
O2 O 0.7566(2) 0.14287(19) 0.27959(14) 0.0232(6) Uani 1 1 d . . . . .
O3 O 0.3670(2) 0.15586(18) 0.28209(13) 0.0182(5) Uani 1 1 d . . . . .
O4 O 0.5154(2) 0.04562(19) 0.33863(13) 0.0201(5) Uani 1 1 d . . . . .
O5 O 0.3650(2) 0.30906(18) 0.15364(13) 0.0180(5) Uani 1 1 d . . . . .
O6 O 0.2178(2) 0.42920(18) 0.15610(12) 0.0167(5) Uani 1 1 d . . . . .
O7 O 0.3984(2) 0.45392(19) 0.30659(13) 0.0212(5) Uani 1 1 d . . . . .
O8 O 0.5500(2) 0.56885(18) 0.35259(12) 0.0179(5) Uani 1 1 d . . . . .
C1 C 0.7266(3) 0.2375(3) 0.26472(18) 0.0162(7) Uani 1 1 d . . . . .
C2 C 0.8294(3) 0.3190(3) 0.27839(18) 0.0157(7) Uani 1 1 d . . . . .
C3 C 0.8003(3) 0.4248(3) 0.28681(19) 0.0204(8) Uani 1 1 d . . . . .
H3 H 0.714981 0.445845 0.283390 0.025 Uiso 1 1 calc R U . . .
C4 C 0.8957(4) 0.4997(3) 0.3002(2) 0.0267(9) Uani 1 1 d . . . . .
H4 H 0.876189 0.571609 0.307772 0.032 Uiso 1 1 calc R U . . .
C5 C 1.0199(4) 0.4689(3) 0.3025(2) 0.0274(9) Uani 1 1 d . . . . .
H5 H 1.085160 0.520279 0.310222 0.033 Uiso 1 1 calc R U . . .
C6 C 1.0487(3) 0.3634(3) 0.2935(2) 0.0268(8) Uani 1 1 d . . . . .
H6 H 1.133646 0.342822 0.294855 0.032 Uiso 1 1 calc R U . . .
C7 C 0.9545(3) 0.2884(3) 0.2826(2) 0.0224(8) Uani 1 1 d . . . . .
H7 H 0.974821 0.215869 0.277872 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4087(3) 0.0884(3) 0.33031(18) 0.0149(7) Uani 1 1 d . . . . .
C9 C 0.3255(3) 0.0601(3) 0.38251(18) 0.0152(7) Uani 1 1 d . . . . .
C10 C 0.2093(3) 0.1091(3) 0.37776(19) 0.0190(7) Uani 1 1 d . . . . .
H10 H 0.181622 0.159160 0.340588 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1335(3) 0.0846(3) 0.4275(2) 0.0228(8) Uani 1 1 d . . . . .
H11 H 0.053826 0.117818 0.424388 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1745(3) 0.0116(3) 0.48173(19) 0.0210(8) Uani 1 1 d . . . . .
H12 H 0.122644 -0.004926 0.515825 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2902(3) -0.0375(3) 0.48657(19) 0.0206(8) Uani 1 1 d . . . . .
H13 H 0.318240 -0.086858 0.524124 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3647(3) -0.0140(3) 0.43633(18) 0.0182(7) Uani 1 1 d . . . . .
H14 H 0.443263 -0.048940 0.438676 0.022 Uiso 1 1 calc R U . . .
C15 C 0.2522(3) 0.3398(3) 0.13697(17) 0.0145(7) Uani 1 1 d . . . . .
C16 C 0.1554(3) 0.2741(3) 0.09085(18) 0.0149(7) Uani 1 1 d . . . . .
C17 C 0.1912(3) 0.1908(3) 0.05044(19) 0.0192(7) Uani 1 1 d . . . . .
H17 H 0.277445 0.171660 0.055873 0.023 Uiso 1 1 calc R U . . .
C18 C 0.1010(3) 0.1357(3) 0.0023(2) 0.0243(8) Uani 1 1 d . . . . .
H18 H 0.125769 0.079413 -0.025424 0.029 Uiso 1 1 calc R U . . .
C19 C -0.0248(3) 0.1629(3) -0.0053(2) 0.0273(9) Uani 1 1 d . . . . .
H19 H -0.086334 0.125469 -0.038533 0.033 Uiso 1 1 calc R U . . .
C20 C -0.0614(3) 0.2445(3) 0.0354(2) 0.0266(9) Uani 1 1 d . . . . .
H20 H -0.147908 0.262525 0.030271 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0281(3) 0.3002(3) 0.0835(2) 0.0203(7) Uani 1 1 d . . . . .
H21 H 0.002799 0.355910 0.111521 0.024 Uiso 1 1 calc R U . . .
C22 C 0.4883(3) 0.4840(3) 0.35461(18) 0.0155(7) Uani 1 1 d . . . . .
C23 C 0.5247(3) 0.4148(3) 0.41921(18) 0.0163(7) Uani 1 1 d . . . . .
C24 C 0.4526(3) 0.3265(3) 0.42875(19) 0.0180(7) Uani 1 1 d . . . . .
H24 H 0.381751 0.308204 0.392997 0.022 Uiso 1 1 calc R U . . .
C25 C 0.4844(3) 0.2654(3) 0.49048(19) 0.0205(8) Uani 1 1 d . . . . .
H25 H 0.435366 0.204982 0.496900 0.025 Uiso 1 1 calc R U . . .
C26 C 0.5875(3) 0.2920(3) 0.54296(19) 0.0217(8) Uani 1 1 d . . . . .
H26 H 0.608661 0.249978 0.585317 0.026 Uiso 1 1 calc R U . . .
C27 C 0.6596(3) 0.3796(3) 0.53365(19) 0.0216(8) Uani 1 1 d . . . . .
H27 H 0.729977 0.397976 0.569696 0.026 Uiso 1 1 calc R U . . .
C28 C 0.6290(3) 0.4404(3) 0.47180(19) 0.0197(7) Uani 1 1 d . . . . .
H28 H 0.679388 0.499844 0.465148 0.024 Uiso 1 1 calc R U . . .
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
O5 Zn1 O3 105.99(10) . .
O5 Zn1 O1 98.66(9) . .
O3 Zn1 O1 116.59(10) . .
O5 Zn1 O8 109.62(10) . 2_645
O3 Zn1 O8 103.09(10) . 2_645
O1 Zn1 O8 121.87(10) . 2_645
O6 Zn2 O7 108.34(10) . .
O6 Zn2 O4 111.96(10) . 2_655
O7 Zn2 O4 113.99(10) . 2_655
O6 Zn2 O2 98.58(10) . 2_655
O7 Zn2 O2 109.68(11) . 2_655
O4 Zn2 O2 113.17(10) 2_655 2_655
C1 O1 Zn1 131.6(2) . .
C1 O2 Zn2 131.3(2) . 2_645
C8 O3 Zn1 122.1(2) . .
C8 O4 Zn2 141.7(2) . 2_645
C15 O5 Zn1 138.8(2) . .
C15 O6 Zn2 117.0(2) . .
C22 O7 Zn2 126.0(2) . .
C22 O8 Zn1 137.6(2) . 2_655
O2 C1 O1 125.6(3) . .
O2 C1 C2 117.5(3) . .
O1 C1 C2 116.9(3) . .
C3 C2 C7 119.9(3) . .
C3 C2 C1 120.2(3) . .
C7 C2 C1 119.8(3) . .
C4 C3 C2 120.0(3) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 119.7(3) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 120.2(3) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C7 C6 C5 120.2(3) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C2 119.9(3) . .
C6 C7 H7 120.1 . .
C2 C7 H7 120.1 . .
O4 C8 O3 125.1(3) . .
O4 C8 C9 117.7(3) . .
O3 C8 C9 117.1(3) . .
C14 C9 C10 119.9(3) . .
C14 C9 C8 120.2(3) . .
C10 C9 C8 119.9(3) . .
C11 C10 C9 119.8(3) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C12 C11 C10 119.8(3) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C13 C12 C11 120.5(3) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 119.5(3) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C13 C14 C9 120.4(3) . .
C13 C14 H14 119.8 . .
C9 C14 H14 119.8 . .
O6 C15 O5 121.8(3) . .
O6 C15 C16 117.1(3) . .
O5 C15 C16 121.1(3) . .
C17 C16 C21 119.5(3) . .
C17 C16 C15 120.4(3) . .
C21 C16 C15 120.0(3) . .
C18 C17 C16 120.2(3) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C19 C18 C17 120.0(3) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.1(3) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 C21 120.2(3) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C20 C21 C16 119.9(3) . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
O7 C22 O8 125.1(3) . .
O7 C22 C23 117.5(3) . .
O8 C22 C23 117.4(3) . .
C24 C23 C28 119.5(3) . .
C24 C23 C22 120.4(3) . .
C28 C23 C22 120.0(3) . .
C25 C24 C23 119.9(3) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 120.3(3) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 120.0(3) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C28 C27 C26 119.9(3) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C23 120.4(3) . .
C27 C28 H28 119.8 . .
C23 C28 H28 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.938(2) .
Zn1 O3 1.938(2) .
Zn1 O1 1.938(2) .
Zn1 O8 1.954(2) 2_645
Zn2 O6 1.939(2) .
Zn2 O7 1.940(2) .
Zn2 O4 1.949(2) 2_655
Zn2 O2 1.954(2) 2_655
O1 C1 1.259(4) .
O2 C1 1.258(4) .
O3 C8 1.266(4) .
O4 C8 1.257(4) .
O5 C15 1.263(4) .
O6 C15 1.262(4) .
O7 C22 1.258(4) .
O8 C22 1.267(4) .
C1 C2 1.502(4) .
C2 C3 1.389(5) .
C2 C7 1.395(5) .
C3 C4 1.388(5) .
C3 H3 0.9500 .
C4 C5 1.391(5) .
C4 H4 0.9500 .
C5 C6 1.386(5) .
C5 H5 0.9500 .
C6 C7 1.379(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.493(5) .
C9 C14 1.388(5) .
C9 C10 1.388(5) .
C10 C11 1.388(5) .
C10 H10 0.9500 .
C11 C12 1.387(5) .
C11 H11 0.9500 .
C12 C13 1.383(5) .
C12 H12 0.9500 .
C13 C14 1.384(5) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.484(5) .
C16 C17 1.395(5) .
C16 C21 1.396(5) .
C17 C18 1.388(5) .
C17 H17 0.9500 .
C18 C19 1.385(5) .
C18 H18 0.9500 .
C19 C20 1.385(5) .
C19 H19 0.9500 .
C20 C21 1.389(5) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.491(5) .
C23 C24 1.392(5) .
C23 C28 1.393(5) .
C24 C25 1.385(5) .
C24 H24 0.9500 .
C25 C26 1.387(5) .
C25 H25 0.9500 .
C26 C27 1.384(5) .
C26 H26 0.9500 .
C27 C28 1.383(5) .
C27 H27 0.9500 .
C28 H28 0.9500 .
