Zn(II) and Cd(II) monomer, dimer and polymer compounds coordinated by benzoic acid and 4-acetylpyridine: Synthesis and crystal structures
Moreno-Gómez, Laura; Sánchez-Férez, Francisco; Calvet, Teresa; Font-Bardia, Mercè; Pons, Josefina; Inorganica Chimica Acta 506 (2020) 119561–; doi:10.1016/j.ica.2020.119561

data_1565199
_publ_section_title
;
 Zn(II) and Cd(II) monomer, dimer and polymer compounds coordinated by
 benzoic acid and 4-acetylpyridine: Synthesis and crystal structures
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119561
_journal_paper_doi               10.1016/j.ica.2020.119561
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         'C28 H20 O8 Zn2'
_chemical_formula_sum            'C28 H20 O8 Zn2'
_chemical_formula_weight         615.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.670(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8064(4)
_cell_length_b                   12.6391(4)
_cell_length_c                   18.8322(8)
_cell_measurement_reflns_used    8203
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.51
_cell_volume                     2527.69(16)
_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 0.999
_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  0.0842
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35296
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.109
_diffrn_reflns_theta_min         2.505
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   multi-scan'
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0220P)^2^+5.9770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4248
_reflns_number_total             5564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            compound1.cif
_cod_data_source_block           mo_C20XB46_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565199
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              44159
_shelx_hkl_checksum              9517