Stabilization of Nickel(0) by Hemilabile P,N-Ferrocene Ligands and Their Ethylene Oligomerization Activities
Weng, Zhiqiang; Teo, Shihui; Hor, T. S. Andy; Organometallics 25 (2006) 4878–; doi:10.1021/om060607+

data_4083812
_publ_section_title
;
 Stabilization of Nickel(0) by Hemilabile P,N-Ferrocene Ligands and Their
 Ethylene Oligomerization Activities
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4878
_journal_paper_doi               10.1021/om060607+
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C51 H64 Cl0 Fe N Ni P'
_chemical_formula_weight         836.56
_chemical_name_systematic
; 
 ? 
;
_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                94.371(3)
_cell_angle_beta                 94.356(3)
_cell_angle_gamma                96.860(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7577(10)
_cell_length_b                   12.6044(14)
_cell_length_c                   18.6464(19)
_cell_measurement_reflns_used    641
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.81
_cell_measurement_theta_min      2.83
_cell_volume                     2261.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13226
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.9383
_exptl_absorpt_correction_T_min  0.7940
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7933
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0999
_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^)+(0.0479P)^2^+5.8031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2125
_reflns_number_gt                5235
_reflns_number_total             7933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060607%2Bsi20060705_064613.cif
_cod_data_source_block           4216
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083812