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_1565630
_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         '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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0303P)^2^+0.1551P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              65163
_shelx_hkl_checksum              98000