2,6-Diisopropylphenylamides of Potassium and Calcium: A Primary Amido Ligand in s-Block Metal Chemistry with an Unprecedented Catalytic Reactivity
Glock, Carsten; Younis, Fadi M.; Ziemann, Steffen; Görls, Helmar; Imhof, Wolfgang; Krieck, Sven; Westerhausen, Matthias; Organometallics 32 (2013) 2649–; doi:10.1021/om4001007

data_4080699
_publ_section_title
;
 2,6-Diisopropylphenylamides of Potassium and Calcium: A Primary Amido
 Ligand in s-Block Metal Chemistry with an Unprecedented Catalytic
 Reactivity
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2649
_journal_paper_doi               10.1021/om4001007
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C44 H39 N, 0.5(C16 H10)'
_chemical_formula_sum            'C52 H44 N'
_chemical_formula_weight         682.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.320(2)
_cell_angle_beta                 75.873(2)
_cell_angle_gamma                71.276(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8977(3)
_cell_length_b                   12.3541(3)
_cell_length_c                   17.1276(6)
_cell_measurement_reflns_used    11904
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.98
_cell_volume                     1923.00(10)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11904
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         8531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0138P)^2^+2.1387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                7099
_reflns_number_total             8531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4001007_si_001.cif
_cod_data_source_block           FO4616
_cod_original_cell_volume        1923.0(1)
_cod_database_code               4080699