The Azametallacyclopropane Ca(η2-Ph2CNPh)(hmpa)3: A Calcium Alternative to a Versatile Ytterbium(II) Catalyst
Buch, Frank; Harder, Sjoerd; Organometallics 26 (2007) 5132–; doi:10.1021/om700626s

data_4073789
_publ_section_title
;
 The Azametallacyclopropane Ca(\h2-Ph2CNPh)(hmpa)3:&#x00A0; A Calcium
 Alternative to a Versatile Ytterbium(II) Catalyst
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5132
_journal_paper_doi               10.1021/om700626s
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C37 H69 Ca N10 O3 P3'
_chemical_formula_weight         835.01
_chemical_name_common            '[(Ph2C-NPh)2-]Yb(2+)(HMPA)3'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.527(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5977(4)
_cell_length_b                   20.7073(8)
_cell_length_c                   20.6254(7)
_cell_measurement_temperature    203(2)
_cell_volume                     4853.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            108700
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.270
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         9626
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+1.5687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                8429
_reflns_number_total             9626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700626s-file002.cif
_cod_data_source_block           hasj58
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4073789