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#$Date: 2021-12-09 12:23:06 +0200 (Thu, 09 Dec 2021) $
#$Revision: 271305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/56/1565630.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_1565630
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         'C38 H44 O18 Zn2'
_chemical_formula_sum            'C38 H44 O18 Zn2'
_chemical_formula_weight         919.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                98.886(3)
_cell_angle_beta                 94.647(3)
_cell_angle_gamma                93.081(3)
_cell_formula_units_Z            1
_cell_length_a                   6.8291(4)
_cell_length_b                   11.7622(7)
_cell_length_c                   12.6198(7)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.59
_cell_volume                     995.97(10)
_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 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28510
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.378
_diffrn_reflns_theta_min         2.588
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4969
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0303P)²+0.1551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4243
_reflns_number_total             4969
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cifcompound2.cif
_cod_data_source_block           mo_c20wb185_0m_aa
_cod_database_code               1565630
_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'
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 0.31845(2) 0.92966(2) 0.47707(2) 0.01004(5) Uani 1 1 d . . . . .
O1 O 0.48111(18) 0.82545(11) 0.55490(11) 0.0386(3) Uani 1 1 d . U . . .
O2 O 0.7577(2) 0.92893(13) 0.58670(16) 0.0634(5) Uani 1 1 d . U . . .
O3 O 0.63097(15) 0.46086(9) 0.71131(8) 0.0193(2) Uani 1 1 d . . . . .
O4 O 1.21267(15) 0.69336(9) 0.79054(8) 0.0190(2) Uani 1 1 d . . . . .
O5 O 0.45169(19) 0.87768(13) 0.34420(10) 0.0435(4) Uani 1 1 d . U . . .
O6 O 0.7304(2) 0.97894(14) 0.37913(12) 0.0567(5) Uani 1 1 d . U . . .
O7 O 0.50263(15) 0.63818(9) -0.02232(8) 0.0188(2) Uani 1 1 d . . . . .
O8 O 1.08607(15) 0.87251(9) 0.04231(8) 0.0191(2) Uani 1 1 d . . . . .
O9 O 0.06383(14) 0.83848(9) 0.44542(8) 0.0159(2) Uani 1 1 d . U . . .
H9O H -0.048444 0.863492 0.450837 0.019 Uiso 1 1 calc R U . . .
C1 C 0.6538(2) 0.84160(12) 0.59214(11) 0.0137(2) Uani 1 1 d . U . . .
C2 C 0.7465(2) 0.75065(12) 0.64735(11) 0.0124(3) Uani 1 1 d . . . . .
C3 C 0.6359(2) 0.64822(12) 0.65152(11) 0.0141(3) Uani 1 1 d . . . . .
H3 H 0.503424 0.636238 0.620646 0.017 Uiso 1 1 calc R U . . .
C4 C 0.7234(2) 0.56436(12) 0.70164(11) 0.0145(3) Uani 1 1 d . . . . .
C5 C 0.9171(2) 0.58178(13) 0.74685(11) 0.0152(3) Uani 1 1 d . . . . .
H5 H 0.976115 0.523474 0.780311 0.018 Uiso 1 1 calc R U . . .
C6 C 1.0246(2) 0.68465(13) 0.74306(11) 0.0145(3) Uani 1 1 d . . . . .
C7 C 0.9409(2) 0.76996(12) 0.69291(11) 0.0133(3) Uani 1 1 d . . . . .
H7 H 1.014533 0.840012 0.689707 0.016 Uiso 1 1 calc R U . . .
C8 C 0.4303(2) 0.43952(14) 0.66848(14) 0.0248(4) Uani 1 1 d . . . . .
H8A H 0.420566 0.442226 0.591020 0.037 Uiso 1 1 calc R U . . .
H8B H 0.351300 0.498480 0.704440 0.037 Uiso 1 1 calc R U . . .
H8C H 0.381078 0.363188 0.680568 0.037 Uiso 1 1 calc R U . . .
C9 C 1.3153(2) 0.80523(13) 0.80974(12) 0.0187(3) Uani 1 1 d . . . . .
H9A H 1.333707 0.831020 0.740780 0.028 Uiso 1 1 calc R U . . .
H9B H 1.444081 0.801127 0.848827 0.028 Uiso 1 1 calc R U . . .
H9C H 1.238339 0.859984 0.852748 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6149(2) 0.90729(12) 0.32055(11) 0.0138(2) Uani 1 1 d . U . . .
C11 C 0.6792(2) 0.85378(12) 0.21400(11) 0.0125(3) Uani 1 1 d . . . . .
C12 C 0.5537(2) 0.76927(12) 0.14822(11) 0.0146(3) Uani 1 1 d . . . . .
H12 H 0.430909 0.745142 0.170723 0.018 Uiso 1 1 calc R U . . .
C13 C 0.6127(2) 0.72102(12) 0.04870(11) 0.0150(3) Uani 1 1 d . . . . .
C14 C 0.7924(2) 0.75736(13) 0.01594(12) 0.0169(3) Uani 1 1 d . . . . .
H14 H 0.831348 0.724289 -0.052007 0.020 Uiso 1 1 calc R U . . .
C15 C 0.9150(2) 0.84209(12) 0.08262(11) 0.0152(3) Uani 1 1 d . . . . .
C16 C 0.8602(2) 0.89078(12) 0.18288(11) 0.0139(3) Uani 1 1 d . . . . .
H16 H 0.944323 0.947860 0.228957 0.017 Uiso 1 1 calc R U . . .
C17 C 0.3146(2) 0.60037(13) 0.00767(12) 0.0208(3) Uani 1 1 d . . . . .
H17A H 0.230674 0.665557 0.016510 0.031 Uiso 1 1 calc R U . . .
H17B H 0.332666 0.570150 0.075699 0.031 Uiso 1 1 calc R U . . .
H17C H 0.252191 0.539577 -0.048717 0.031 Uiso 1 1 calc R U . . .
C18 C 1.2068(2) 0.96744(14) 0.10401(12) 0.0201(3) Uani 1 1 d . . . . .
H18A H 1.324406 0.981512 0.067006 0.030 Uiso 1 1 calc R U . . .
H18B H 1.246419 0.948976 0.175452 0.030 Uiso 1 1 calc R U . . .
H18C H 1.132128 1.036638 0.111683 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0443(3) 0.71789(14) 0.40308(15) 0.0279(4) Uani 1 1 d . U . . .
H19A H -0.022638 0.706304 0.330167 0.042 Uiso 1 1 calc R U . . .
H19B H -0.033120 0.677070 0.449373 0.042 Uiso 1 1 calc R U . . .
H19C H 0.175112 0.687739 0.400719 0.042 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
O9 Zn1 O5 101.46(5) . .
O9 Zn1 O1 101.61(5) . .
O5 Zn1 O1 89.10(6) . .
O9 Zn1 O6 98.72(5) . 2_676
O5 Zn1 O6 159.67(5) . 2_676
O1 Zn1 O6 89.27(7) . 2_676
O9 Zn1 O2 98.52(5) . 2_676
O5 Zn1 O2 88.53(7) . 2_676
O1 Zn1 O2 159.79(5) . 2_676
O6 Zn1 O2 86.05(8) 2_676 2_676
O9 Zn1 Zn1 177.82(3) . 2_676
O5 Zn1 Zn1 79.45(4) . 2_676
O1 Zn1 Zn1 80.35(4) . 2_676
O6 Zn1 Zn1 80.30(4) 2_676 2_676
O2 Zn1 Zn1 79.49(4) 2_676 2_676
C1 O1 Zn1 128.29(11) . .
C1 O2 Zn1 128.29(12) . 2_676
C4 O3 C8 117.33(12) . .
C6 O4 C9 117.42(11) . .
C10 O5 Zn1 129.48(11) . .
C10 O6 Zn1 126.94(12) . 2_676
C13 O7 C17 117.34(11) . .
C15 O8 C18 116.91(11) . .
C19 O9 Zn1 123.83(9) . .
C19 O9 H9O 109.5 . .
Zn1 O9 H9O 126.6 . .
O1 C1 O2 123.54(15) . .
O1 C1 C2 119.13(14) . .
O2 C1 C2 117.34(14) . .
C7 C2 C3 121.39(13) . .
C7 C2 C1 119.46(13) . .
C3 C2 C1 119.15(12) . .
C4 C3 C2 118.70(13) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
O3 C4 C3 124.32(13) . .
O3 C4 C5 114.97(13) . .
C3 C4 C5 120.71(13) . .
C4 C5 C6 119.93(13) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
O4 C6 C5 115.23(13) . .
O4 C6 C7 124.20(13) . .
C5 C6 C7 120.57(13) . .
C6 C7 C2 118.70(13) . .
C6 C7 H7 120.7 . .
C2 C7 H7 120.7 . .
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 . .
O5 C10 O6 123.74(14) . .
O5 C10 C11 118.44(13) . .
O6 C10 C11 117.82(14) . .
C16 C11 C12 121.88(13) . .
C16 C11 C10 119.39(12) . .
C12 C11 C10 118.73(13) . .
C13 C12 C11 118.55(13) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
O7 C13 C14 115.76(12) . .
O7 C13 C12 123.83(13) . .
C14 C13 C12 120.41(13) . .
C15 C14 C13 120.11(13) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
O8 C15 C14 115.41(12) . .
O8 C15 C16 124.04(13) . .
C14 C15 C16 120.54(13) . .
C15 C16 C11 118.50(13) . .
C15 C16 H16 120.7 . .
C11 C16 H16 120.7 . .
O7 C17 H17A 109.5 . .
O7 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O7 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O8 C18 H18A 109.5 . .
O8 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O8 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O9 C19 H19A 109.5 . .
O9 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O9 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O9 1.9718(10) .
Zn1 O5 2.0009(12) .
Zn1 O1 2.0107(13) .
Zn1 O6 2.0234(13) 2_676
Zn1 O2 2.0305(15) 2_676
Zn1 Zn1 2.8726(3) 2_676
O1 C1 1.2272(18) .
O2 C1 1.231(2) .
O3 C4 1.3679(17) .
O3 C8 1.4264(19) .
O4 C6 1.3641(17) .
O4 C9 1.4340(18) .
O5 C10 1.2237(19) .
O6 C10 1.2329(19) .
O7 C13 1.3638(17) .
O7 C17 1.4347(18) .
O8 C15 1.3635(17) .
O8 C18 1.4359(18) .
O9 C19 1.4315(18) .
O9 H9O 0.8400 .
C1 C2 1.5040(19) .
C2 C7 1.3959(19) .
C2 C3 1.397(2) .
C3 C4 1.388(2) .
C3 H3 0.9500 .
C4 C5 1.389(2) .
C5 C6 1.390(2) .
C5 H5 0.9500 .
C6 C7 1.391(2) .
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 1.5037(18) .
C11 C16 1.3948(19) .
C11 C12 1.3963(19) .
C12 C13 1.3956(19) .
C12 H12 0.9500 .
C13 C14 1.393(2) .
C14 C15 1.393(2) .
C14 H14 0.9500 .
C15 C16 1.3945(19) .
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 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
