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_1564969
_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_absolute_configuration ad
_chemical_formula_sum            'C16 H18 Fe N2 Se2'
_chemical_formula_weight         452.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.075(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.635(2)
_cell_length_b                   7.5167(4)
_cell_length_c                   11.6786(6)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.32
_cell_volume                     3289.7(3)
_computing_cell_refinement       'APEX3 v2016.1 (Bruker, 2014)'
_computing_data_collection       'APEX3 v2016.1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.37A  (Bruker, 2014)'
_computing_molecular_graphics
'Ortep-3 Ver 2.02 L.J. Farrugia (1997) J. Appl. Cryst. 30, 565'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Bruker, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 Venture \k-geometry diffractometer 208039-01'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15407
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.431
_diffrn_reflns_theta_min         2.174
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    5.336
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
; 
 Flack x determined using 2003 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.017(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0102P)^2^+1.5037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                5236
_reflns_number_total             5964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            259SHP19.cif
_cod_data_source_block           259SHP19
_cod_original_cell_volume        3289.8(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1564969
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.229
_shelx_estimated_absorpt_t_max   0.740
_shelx_res_checksum              64782
_shelx_hkl_checksum              68016