Synthesis of 4-[(2-imidazylethynyl)]-5-(2-pyridylethynyl)veratrole and characterization of the coordination complexes with silver(I) and palladium(II)
Nwachukwu, Chideraa I.; Bosch, Eric; Inorganica Chimica Acta 502 (2020) 119328–; doi:10.1016/j.ica.2019.119328

data_1565394
_publ_section_title
;
 Synthesis of 4-[(2-imidazylethynyl)]-5-(2-pyridylethynyl)veratrole and
 characterization of the coordination complexes with silver(I) and
 palladium(II)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119328
_journal_paper_doi               10.1016/j.ica.2019.119328
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C20 H15 Ag F3 N3 O2 S'
_chemical_formula_sum            'C20 H15 Ag F3 N3 O2 S'
_chemical_formula_weight         526.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 93.972(4)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   53.94(2)
_cell_length_b                   6.826(3)
_cell_length_c                   24.457(9)
_cell_measurement_reflns_used    4944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.33
_cell_volume                     8983(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'XSeed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_av_unetI/netI     0.1807
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47976
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.279
_diffrn_reflns_theta_min         1.785
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014(Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.182
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
;
 Flack x determined using 3099 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         19753
_refine_ls_number_restraints     817
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.1159
_refine_ls_shift/su_max          2.560
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1654P)^2^+15.5980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2903
_refine_ls_wR_factor_ref         0.3346
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                10759
_reflns_number_total             19753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-502-119328.cif
_cod_data_source_block           eb626cc_a_sq
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1565394
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              75920
_shelx_hkl_checksum              29838
_shelx_fab_checksum              85709