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_1565632
_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         '2(C24 H18 N2 O8 Zn), 2(C10 H8 N2), C H4 O'
_chemical_formula_sum            'C69 H56 N8 O17 Zn2'
_chemical_formula_weight         1399.95
_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                96.653(2)
_cell_angle_beta                 102.794(2)
_cell_angle_gamma                111.997(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6316(6)
_cell_length_b                   11.6986(7)
_cell_length_c                   14.0895(8)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.22
_cell_volume                     1545.70(16)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0476
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            75712
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.097
_diffrn_reflns_theta_min         1.925
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan'
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         9067
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0371
_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/[\s^2^(Fo^2^)+(0.0663P)^2^+0.2950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7698
_reflns_number_total             9067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cifcompound4.cif
_cod_data_source_block           mo_C20VB231_0m_aa
_cod_database_code               1565632
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              70506
_shelx_hkl_checksum              91449