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#$Date: 2021-12-09 12:24:16 +0200 (Thu, 09 Dec 2021) $
#$Revision: 271308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/56/1565633.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_1565633
loop_
_publ_author_name
'Sánchez-Férez, Francisco'
'Pou, Roger'
'Bayés-García, Laura'
'Font-Bardia, Mercè'
'Pons, Josefina'
'Ayllón, José A.'
_publ_section_title
;
 Benzoate substituents effects on the structure of Zn(II) complexes and 1D
 4,4′-bipyridine derived coordination polymers
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119218
_journal_paper_doi               10.1016/j.ica.2019.119218
_journal_volume                  500
_journal_year                    2020
_chemical_formula_moiety         'C28 H26 N2 O8 Zn , H2 O'
_chemical_formula_sum            'C28 H28 N2 O9 Zn'
_chemical_formula_weight         601.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.896(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.0160(14)
_cell_length_b                   27.8171(15)
_cell_length_c                   8.7942(5)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.38
_cell_volume                     5488.4(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.991
_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  0.0588
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            79557
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.675
_diffrn_reflns_theta_min         2.332
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       prism
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8444
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0372P)²+8.2542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6309
_reflns_number_total             8444
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cifcompound6.cif
_cod_data_source_block           mo_C20XB34A_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565633
_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, -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_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 0.84214(2) 0.62465(2) 0.61861(2) 0.02042(6) Uani 1 1 d . . . . .
O1 O 0.78069(6) 0.58228(4) 0.50512(16) 0.0269(3) Uani 1 1 d . . . . .
O2 O 0.74794(7) 0.65182(5) 0.39254(16) 0.0300(3) Uani 1 1 d . . . . .
O3 O 0.54880(7) 0.61067(5) 0.05876(18) 0.0387(4) Uani 1 1 d . . . . .
O4 O 0.62290(8) 0.46039(5) 0.27888(18) 0.0401(4) Uani 1 1 d . . . . .
O5 O 0.88803(6) 0.67188(4) 0.53487(15) 0.0256(3) Uani 1 1 d . . . . .
O6 O 0.89392(7) 0.61923(4) 0.34804(17) 0.0302(3) Uani 1 1 d . . . . .
O7 O 0.89236(7) 0.83414(5) 0.28322(16) 0.0319(3) Uani 1 1 d . . . . .
O8 O 0.94099(6) 0.72120(5) -0.07528(15) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.89824(7) 0.57909(5) 0.76190(18) 0.0212(3) Uani 1 1 d . . . . .
N2 N 0.80602(7) 0.66776(5) 0.76077(17) 0.0203(3) Uani 1 1 d . . . . .
C1 C 0.74205(9) 0.60806(6) 0.4116(2) 0.0236(4) Uani 1 1 d . . . . .
C2 C 0.68755(9) 0.58194(6) 0.3260(2) 0.0244(4) Uani 1 1 d . . . . .
C3 C 0.64222(10) 0.60728(7) 0.2303(2) 0.0281(4) Uani 1 1 d . . . . .
H3 H 0.645837 0.640958 0.217072 0.034 Uiso 1 1 calc R U . . .
C4 C 0.59108(10) 0.58311(7) 0.1531(2) 0.0309(4) Uani 1 1 d . . . . .
C5 C 0.58580(11) 0.53382(7) 0.1722(2) 0.0343(5) Uani 1 1 d . . . . .
H5 H 0.550878 0.517346 0.119890 0.041 Uiso 1 1 calc R U . . .
C6 C 0.63215(11) 0.50883(7) 0.2685(2) 0.0322(5) Uani 1 1 d . . . . .
C7 C 0.68334(10) 0.53219(6) 0.3460(2) 0.0274(4) Uani 1 1 d . . . . .
H7 H 0.714886 0.514880 0.411294 0.033 Uiso 1 1 calc R U . . .
C8 C 0.50025(11) 0.58586(9) -0.0403(3) 0.0430(6) Uani 1 1 d . . . . .
H8A H 0.476184 0.608765 -0.112684 0.064 Uiso 1 1 calc R U . . .
H8B H 0.475441 0.570776 0.023526 0.064 Uiso 1 1 calc R U . . .
H8C H 0.515885 0.561076 -0.099573 0.064 Uiso 1 1 calc R U . . .
C9 C 0.67119(12) 0.43334(7) 0.3704(3) 0.0428(6) Uani 1 1 d . . . . .
H9A H 0.659171 0.399654 0.374506 0.064 Uiso 1 1 calc R U . . .
H9B H 0.681659 0.446499 0.476338 0.064 Uiso 1 1 calc R U . . .
H9C H 0.705790 0.435349 0.322857 0.064 Uiso 1 1 calc R U . . .
C10 C 0.89590(8) 0.66107(6) 0.3993(2) 0.0223(4) Uani 1 1 d . . . . .
C11 C 0.90647(8) 0.70258(6) 0.3005(2) 0.0189(3) Uani 1 1 d . . . . .
C12 C 0.92242(8) 0.69422(6) 0.1608(2) 0.0215(3) Uani 1 1 d . . . . .
H12 H 0.929842 0.662400 0.130715 0.026 Uiso 1 1 calc R U . . .
C13 C 0.92754(8) 0.73297(6) 0.0641(2) 0.0200(3) Uani 1 1 d . . . . .
C14 C 0.91803(8) 0.77945(6) 0.1084(2) 0.0214(3) Uani 1 1 d . . . . .
H14 H 0.922230 0.805823 0.043074 0.026 Uiso 1 1 calc R U . . .
C15 C 0.90218(8) 0.78703(6) 0.2504(2) 0.0206(3) Uani 1 1 d . . . . .
C16 C 0.89632(8) 0.74917(6) 0.3476(2) 0.0187(3) Uani 1 1 d . . . . .
H16 H 0.885619 0.754714 0.444402 0.022 Uiso 1 1 calc R U . . .
C17 C 0.93630(10) 0.75889(7) -0.1873(2) 0.0311(4) Uani 1 1 d . . . . .
H17A H 0.942687 0.745780 -0.285692 0.047 Uiso 1 1 calc R U . . .
H17B H 0.966476 0.783460 -0.148400 0.047 Uiso 1 1 calc R U . . .
H17C H 0.896522 0.773325 -0.204707 0.047 Uiso 1 1 calc R U . . .
C18 C 0.87291(12) 0.84361(7) 0.4232(3) 0.0397(5) Uani 1 1 d . . . . .
H18A H 0.865714 0.878149 0.431169 0.060 Uiso 1 1 calc R U . . .
H18B H 0.903697 0.833280 0.513205 0.060 Uiso 1 1 calc R U . . .
H18C H 0.835957 0.825922 0.421599 0.060 Uiso 1 1 calc R U . . .
C19 C 0.88927(10) 0.53144(7) 0.7550(3) 0.0334(5) Uani 1 1 d . . . . .
H19 H 0.854983 0.519152 0.684894 0.040 Uiso 1 1 calc R U . . .
C20 C 0.92810(10) 0.49959(7) 0.8462(3) 0.0366(5) Uani 1 1 d . . . . .
H20 H 0.920395 0.466032 0.837790 0.044 Uiso 1 1 calc R U . . .
C21 C 0.97838(8) 0.51658(6) 0.9501(2) 0.0207(3) Uani 1 1 d . . . . .
C22 C 0.98724(9) 0.56612(6) 0.9566(2) 0.0227(4) Uani 1 1 d . . . . .
H22 H 1.020986 0.579460 1.026114 0.027 Uiso 1 1 calc R U . . .
C23 C 0.94653(9) 0.59569(6) 0.8613(2) 0.0236(4) Uani 1 1 d . . . . .
H23 H 0.953227 0.629411 0.866730 0.028 Uiso 1 1 calc R U . . .
C24 C 0.79668(9) 0.65448(6) 0.8995(2) 0.0251(4) Uani 1 1 d . . . . .
H24 H 0.805873 0.622385 0.933382 0.030 Uiso 1 1 calc R U . . .
C25 C 0.77433(9) 0.68515(6) 0.9956(2) 0.0241(4) Uani 1 1 d . . . . .
H25 H 0.767993 0.674058 1.092823 0.029 Uiso 1 1 calc R U . . .
C26 C 0.76110(7) 0.73264(6) 0.9490(2) 0.0172(3) Uani 1 1 d . . . . .
C27 C 0.76972(8) 0.74599(6) 0.8032(2) 0.0219(4) Uani 1 1 d . . . . .
H27 H 0.760370 0.777709 0.765547 0.026 Uiso 1 1 calc R U . . .
C28 C 0.79182(9) 0.71312(6) 0.7135(2) 0.0226(4) Uani 1 1 d . . . . .
H28 H 0.797283 0.722878 0.614112 0.027 Uiso 1 1 calc R U . . .
O1W O 0.80813(10) 0.56490(7) 0.1417(2) 0.0523(5) Uani 1 1 d D . . . .
H1WA H 0.7888(11) 0.5509(10) 0.200(3) 0.063 Uiso 1 1 d D U . . .
H1WB H 0.8320(11) 0.5814(9) 0.209(3) 0.063 Uiso 1 1 d D 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'
N N 0.0061 0.0033 '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 O1 128.00(6) . .
O5 Zn1 N1 109.55(6) . .
O1 Zn1 N1 103.28(6) . .
O5 Zn1 N2 99.57(6) . .
O1 Zn1 N2 108.83(6) . .
N1 Zn1 N2 106.02(6) . .
C1 O1 Zn1 108.14(11) . .
C4 O3 C8 116.94(16) . .
C6 O4 C9 116.21(17) . .
C10 O5 Zn1 113.45(11) . .
C15 O7 C18 117.16(15) . .
C13 O8 C17 116.43(15) . .
C23 N1 C19 117.99(16) . .
C23 N1 Zn1 120.75(11) . .
C19 N1 Zn1 121.20(13) . .
C24 N2 C28 117.61(16) . .
C24 N2 Zn1 124.58(12) . .
C28 N2 Zn1 117.79(12) . .
O2 C1 O1 123.54(18) . .
O2 C1 C2 120.82(17) . .
O1 C1 C2 115.63(15) . .
C3 C2 C7 121.16(18) . .
C3 C2 C1 119.55(16) . .
C7 C2 C1 119.29(17) . .
C2 C3 C4 119.50(17) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
O3 C4 C5 123.90(19) . .
O3 C4 C3 115.80(17) . .
C5 C4 C3 120.29(19) . .
C4 C5 C6 119.37(19) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
O4 C6 C7 123.80(19) . .
O4 C6 C5 114.99(18) . .
C7 C6 C5 121.21(18) . .
C6 C7 C2 118.47(18) . .
C6 C7 H7 120.8 . .
C2 C7 H7 120.8 . .
O3 C8 H8A 109.5 . .
O3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O4 C9 H9A 109.5 . .
O4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O6 C10 O5 123.70(16) . .
O6 C10 C11 120.56(17) . .
O5 C10 C11 115.72(15) . .
C12 C11 C16 121.13(16) . .
C12 C11 C10 119.82(16) . .
C16 C11 C10 118.94(16) . .
C11 C12 C13 119.27(16) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
O8 C13 C14 123.93(16) . .
O8 C13 C12 115.34(16) . .
C14 C13 C12 120.72(16) . .
C13 C14 C15 118.97(16) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
O7 C15 C16 123.71(16) . .
O7 C15 C14 114.93(15) . .
C16 C15 C14 121.35(16) . .
C15 C16 C11 118.55(16) . .
C15 C16 H16 120.7 . .
C11 C16 H16 120.7 . .
O8 C17 H17A 109.5 . .
O8 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O8 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O7 C18 H18A 109.5 . .
O7 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O7 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 C20 122.33(19) . .
N1 C19 H19 118.8 . .
C20 C19 H19 118.8 . .
C19 C20 C21 120.03(17) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C22 117.21(16) . .
C20 C21 C21 121.7(2) . 5_767
C22 C21 C21 121.1(2) . 5_767
C23 C22 C21 119.42(17) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
N1 C23 C22 123.02(16) . .
N1 C23 H23 118.5 . .
C22 C23 H23 118.5 . .
N2 C24 C25 123.13(16) . .
N2 C24 H24 118.4 . .
C25 C24 H24 118.4 . .
C24 C25 C26 119.46(16) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C27 C26 C25 117.17(16) . .
C27 C26 C26 121.51(18) . 7_667
C25 C26 C26 121.32(19) . 7_667
C28 C27 C26 119.84(16) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
N2 C28 C27 122.76(16) . .
N2 C28 H28 118.6 . .
C27 C28 H28 118.6 . .
H1WA O1W H1WB 99.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.9316(13) .
Zn1 O1 1.9379(14) .
Zn1 N1 2.0333(15) .
Zn1 N2 2.0386(15) .
O1 C1 1.287(2) .
O2 C1 1.240(2) .
O3 C4 1.365(2) .
O3 C8 1.432(3) .
O4 C6 1.370(2) .
O4 C9 1.432(3) .
O5 C10 1.281(2) .
O6 C10 1.245(2) .
O7 C15 1.371(2) .
O7 C18 1.425(2) .
O8 C13 1.369(2) .
O8 C17 1.426(2) .
N1 C23 1.334(2) .
N1 C19 1.341(2) .
N2 C24 1.337(2) .
N2 C28 1.346(2) .
C1 C2 1.499(3) .
C2 C3 1.379(3) .
C2 C7 1.401(2) .
C3 C4 1.393(3) .
C3 H3 0.9500 .
C4 C5 1.390(3) .
C5 C6 1.391(3) .
C5 H5 0.9500 .
C6 C7 1.384(3) .
C7 H7 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.497(2) .
C11 C12 1.378(2) .
C11 C16 1.396(2) .
C12 C13 1.394(2) .
C12 H12 0.9500 .
C13 C14 1.382(2) .
C14 C15 1.393(3) .
C14 H14 0.9500 .
C15 C16 1.382(2) .
C16 H16 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.381(3) .
C19 H19 0.9500 .
C20 C21 1.388(3) .
C20 H20 0.9500 .
C21 C22 1.392(2) .
C21 C21 1.491(3) 5_767
C22 C23 1.381(3) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C25 1.379(3) .
C24 H24 0.9500 .
C25 C26 1.397(2) .
C25 H25 0.9500 .
C26 C27 1.391(2) .
C26 C26 1.484(3) 7_667
C27 C28 1.377(3) .
C27 H27 0.9500 .
C28 H28 0.9500 .
O1W H1WA 0.845(10) .
O1W H1WB 0.850(10) .
