Exploring the Coordination of Cyclic Selenoureas to Gold(I)
Nelson, David J.; Nahra, Fady; Patrick, Scott R.; Cordes, David B.; Slawin, Alexandra M. Z.; Nolan, Steven P.; Organometallics  (2014) 140702161847002–; doi:10.1021/om500610w

data_4083882
_publ_section_title
;
 Exploring the Coordination of Cyclic Selenoureas to Gold(I)
;
_journal_name_full               Organometallics
_journal_page_first              140702161847002
_journal_paper_doi               10.1021/om500610w
_journal_year                    2014
_chemical_formula_moiety         'C27 H36 Au Cl N2 Se'
_chemical_formula_sum            'C27 H36 Au Cl N2 Se'
_chemical_formula_weight         699.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.307(5)
_cell_angle_beta                 89.227(4)
_cell_angle_gamma                79.588(4)
_cell_formula_units_Z            4
_cell_length_a                   12.1836(11)
_cell_length_b                   14.2158(10)
_cell_length_c                   16.8438(16)
_cell_measurement_reflns_used    9196
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.70
_cell_volume                     2859.7(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47282
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.441
_diffrn_reflns_theta_min         1.213
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.545
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10466
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                8937
_reflns_number_total             10466
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om500610w_si_002.cif
_cod_data_source_block           2a
_cod_database_code               4083882