Exploring the reactivity of α-Acetamidocinnamic acid and 4-Phenylpyridine with Zn(II) and Cd(II)
Ejarque, Daniel; Sánchez-Férez, Francisco; Calvet, Teresa; Font-Bardia, Mercè; Pons, Josefina; Inorganica Chimica Acta 509 (2020) 119695–; doi:10.1016/j.ica.2020.119695

data_1564480
_publ_section_title
;
 Exploring the reactivity of \a-Acetamidocinnamic acid and
 4-Phenylpyridine with Zn(II) and Cd(II)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119695
_journal_paper_doi               10.1016/j.ica.2020.119695
_journal_volume                  509
_journal_year                    2020
_chemical_formula_moiety         '2(C44 H42 N4 O8 Zn), 6(H2 O)'
_chemical_formula_sum            'C44 H48 N4 O11 Zn'
_chemical_formula_weight         874.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 101.525(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.0159(8)
_cell_length_b                   5.6182(2)
_cell_length_c                   22.2031(10)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.58
_cell_volume                     2324.24(17)
_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 0.991
_diffrn_measured_fraction_theta_max 0.990
_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  0.0350
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25967
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         2.579
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.527
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4704
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0514
_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^)+(0.1002P)^2^+3.4191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4051
_reflns_number_total             4704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Compound3.cif
_cod_data_source_block           mo_C20XB39A_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564480
_shelx_res_checksum              23647
_shelx_hkl_checksum              79648