A simple access to transition metal cyclopropenylidene complexes
Yannick D. Bidal; Mathieu Lesieur; Mohand Melaimi; David B. Cordes; Alexandra M. Z. Slawin; Guy Bertrand; Catherine S. J. Cazin; Chem.Commun. 51 (2015) 4778–; doi:10.1039/C4cc10375K

data_7116711
_publ_section_title
;
 A simple access to transition metal cyclopropenylidene complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              4778
_journal_paper_doi               10.1039/C4cc10375K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C15 H28 Au Cl N2'
_chemical_formula_sum            'C15 H28 Au Cl N2'
_chemical_formula_weight         468.82
_chemical_name_common            '[Au(Cl)(BAC)]'
_chemical_name_systematic
'bis(diisopropylamino)cyclopropenylidene gold chloride '
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2014-07-08 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.2151(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.3202(7)
_cell_length_b                   12.8913(10)
_cell_length_c                   12.5373(10)
_cell_measurement_reflns_used    6599
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.58
_cell_volume                     1829.6(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_min         2.266
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.206
_exptl_absorpt_correction_T_max  0.292
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/Hexane'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0195P)^2^+0.1143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0343
_reflns_number_gt                3212
_reflns_number_total             3368
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4cc10375k2.cif
_cod_data_source_block           4
_cod_database_code               7116711