Zirconium complexes having a chiral phosphanylamide in the co-ordination sphere.
Wiecko, Michal; Girnt, Denise; Rastätter, Marcus; Panda, Tarun K.; Roesky, Peter W.; Dalton transactions (Cambridge, England : 2003)  (2005) 2147–2150; doi:10.1039/b503956h

data_7008539
_publ_section_title
;
 Zirconium complexes having a chiral phosphanylamide in the
 co-ordination sphere.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2147
_journal_page_last               2150
_journal_paper_doi               10.1039/b503956h
_journal_year                    2005
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C41 H40 N P Zr'
_chemical_formula_weight         668.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 95.067(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.798(2)
_cell_length_b                   9.975(3)
_cell_length_c                   19.110(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1670.5(8)
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       'area detector'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20675
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.848144
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS - Bruker/Siemens'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         10067
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+0.3750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                7951
_reflns_number_total             10067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503956h.txt
_cod_data_source_block           5
_cod_original_cell_volume        1670.7(7)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7008539