Benzoate substituents effects on the structure of Zn(II) complexes and 1D 4,4′-bipyridine derived coordination polymers
Sánchez-Férez, Francisco; Pou, Roger; Bayés-García, Laura; Font-Bardia, Mercè; Pons, Josefina; Ayllón, José A.; Inorganica Chimica Acta 500 (2020) 119218–; doi:10.1016/j.ica.2019.119218

data_1565631
_publ_section_title
;
 Benzoate substituents effects on the structure of Zn(II) complexes and 1D
 4,4&#x2032;-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         'C24 H18 N2 O8 Zn, 2(C2 H6 O S)'
_chemical_formula_sum            'C28 H30 N2 O10 S2 Zn'
_chemical_formula_weight         684.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 108.253(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2419(7)
_cell_length_b                   7.7558(4)
_cell_length_c                   15.6016(7)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.63
_cell_volume                     1521.68(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'XT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51755
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.583
_diffrn_reflns_theta_min         2.626
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.481(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8393
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+1.1650P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.884
_reflns_Friedel_fraction_max     0.800
_reflns_number_gt                6456
_reflns_number_total             8393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cifcompound3.cif
_cod_data_source_block           mo_C20VB108A_0m_b
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               1565631
_shelxl_version_number           2012-9