The First η5-Indenylnickel Chelate Complexes with a Pendant Phosphane Tether
Hussain, Mazhar; Kohser, Stefanie; Janssen, Karin; Wartchow, Rudolf; Butenschön, Holger; Organometallics 28 (2009) 5212–; doi:10.1021/om9004725

data_4069878
_publ_contact_author
;         
    Concerning the supplementary material of the crystal structure :
    Rudolf Wartchow
    Institut f\"ur Anorganische Chemie
    Leibniz-Universit\"at Hannover
    Callinstr. 9
    D-30167 Hannover
;
_publ_section_title
;
 The First \h5-Indenylnickel Chelate Complexes with a Pendant Phosphane
 Tether
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5212
_journal_paper_doi               10.1021/om9004725
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C20 H31 Ni P'
_chemical_formula_sum            'C20 H31 Ni P'
_chemical_formula_weight         361.13
_chemical_melting_point          ?
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_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            8
_cell_length_a                   11.668(3)
_cell_length_b                   12.848(5)
_cell_length_c                   25.332(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.2
_cell_volume                     3797.5(18)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'Stoe IPDS software and SHELXL-93'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material
;         
 The first CIF was issued by SHELXL-97.
 The edited CIF is finally checked with the programs CIF2SX, PLATON or others
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS area detector diffractometer'
_diffrn_measurement_method       '360 exposures, \D \f 1.0 \% '
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37611
_diffrn_reflns_theta_full        24.10
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0301
_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^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                2137
_reflns_number_total             3004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9004725_si_001.cif
_cod_data_source_block           wart_mhus6j
_cod_database_code               4069878