Zwitterionic and Bis-amido Zinc Complexes with Bulky Bis(phosphanylamino)benzene Ligands: Synthesis, Reactivity, and Molecular Structures of [ZnCl2(1,2-{N(PHMes2)}2C6H4-κ2N,N‘)], [ZnPr{1-N(PMes2)-2-N(PHMes2)C6H4-κ2N,N‘}], and [Zn{1-N(PMes2)-2-N(μ-PMes2)C6H4-κ3N,N‘,P}]2
Majoumo-Mbe, Félicité; Lönnecke, Peter; Hey-Hawkins, Evamarie; Organometallics 24 (2005) 5287–; doi:10.1021/om050401t

data_4075986
_publ_section_title
;
 Zwitterionic and Bis-amido Zinc Complexes with Bulky
 Bis(phosphanylamino)benzene Ligands:&#x00A0; Synthesis, Reactivity, and
 Molecular Structures of [ZnCl2(1,2-{N(PHMes2)}2C6H4-\k2N,N&#x2018;)],
 [ZnPr{1-N(PMes2)-2-N(PHMes2)C6H4-\k2N,N&#x2018;}], and
 [Zn{1-N(PMes2)-2-N(\m-PMes2)C6H4-\k3N,N&#x2018;,P}]2
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5287
_journal_paper_doi               10.1021/om050401t
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C45 H56 N2 P2 Zn'
_chemical_formula_weight         752.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.224(3)
_cell_length_b                   10.7711(12)
_cell_length_c                   16.0211(17)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.07
_cell_measurement_theta_min      2.08
_cell_volume                     4007.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 for Windows (L. J. Farrugia, 1997)'
_computing_publication_material  'WINGX  (L.J. Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25734
_diffrn_reflns_theta_full        29.07
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.036(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         8963
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s2^(Fo2^)+(0.0873P)2^+0.9545P] where P=(Fo2^+2Fc2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                6745
_reflns_number_total             8963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050401tsi20050523_015832.cif
_cod_data_source_block           c878_fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               4075986