Ferrocenylated Chalcogen (Se and Te)-containing N-heterocyclic carbenes: Selenones, silver and palladium complexes
Gonzalez, Rodary; Azpiroz, Ramón; Sharma, Pankaj; Villamizar C, Claudia P.; Anzaldo, Bertin; Pérez-Flores, Francisco J.; Toscano, Ruben Alfredo; Inorganica Chimica Acta 506 (2020) 119531–; doi:10.1016/j.ica.2020.119531

data_1564968
_publ_section_title
;
 Ferrocenylated Chalcogen (Se and Te)-containing N-heterocyclic carbenes:
 Selenones, silver and palladium complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119531
_journal_paper_doi               10.1016/j.ica.2020.119531
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         'C22 H23 Fe I N2 Te'
_chemical_formula_sum            'C22 H23 Fe I N2 Te'
_chemical_formula_weight         625.77
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 101.824(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8989(14)
_cell_length_b                   23.167(4)
_cell_length_c                   11.1057(16)
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.34
_cell_volume                     2241.0(6)
_computing_cell_refinement       'APEX2 v2014.1-1(Bruker, 2014)'
_computing_data_collection       'APEX2 v2014.1-1(Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 Venture \k-geometry diffractometer 208039-01'
_diffrn_measurement_method       '\f and \w-scans'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36152
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         2.338
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.262
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0196P)^2^+4.6728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4249
_reflns_number_total             6297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            196SHP17.cif
_cod_data_source_block           196SHP17
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564968
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.318
_shelx_estimated_absorpt_t_max   0.475
_shelx_res_checksum              16158
_shelx_hkl_checksum              65700