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_1564481
_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         'C88 H76 Cd2 N8 O12, 2(C2 H6 O)'
_chemical_formula_sum            'C23 H22 Cd0.5 N2 O3.5'
_chemical_formula_weight         438.62
_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                 96.9370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1812(4)
_cell_length_b                   18.3797(7)
_cell_length_c                   22.5622(9)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      2.30
_cell_volume                     4191.1(3)
_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  0.1032
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            71093
_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         26.379
_diffrn_reflns_theta_min         2.300
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       needle
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0258P)^2^+3.4844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6314
_reflns_number_total             8566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Compound_4.cif
_cod_data_source_block           mo_C20XB22_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C23 H22 Cd0.50 N2 O3.50'
_cod_database_code               1564481
_shelx_res_checksum              99594
_shelx_hkl_checksum              36183