NiCl2(1,2-Diiminophosphorane) complexes: a new family of readily accessible and tuneable catalysts for oligomerisation of ethylene
Sauthier, Mathieu; Leca, François; Fernando de Souza, Roberto; Bernardo-Gusmão, Katia; Trevisan Queiroz, Luiz Fernando; Toupet, Loïc; Réau, Régis; New Journal of Chemistry 26 (2002) 630–; doi:10.1039/b109992m

data_7050782
_publ_section_title
;
 NiCl2(1,2-Diiminophosphorane) complexes: a new family of readily
 accessible and tuneable catalysts for oligomerisation of ethylene
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              630
_journal_paper_doi               10.1039/b109992m
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C38 H34 Cl2 N2 Ni P2'
_chemical_formula_weight         710.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.71(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.921(4)
_cell_length_b                   16.112(4)
_cell_length_c                   17.597(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4323(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9734
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.670
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.726
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0008(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         9418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.0943
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1837P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2803
_refine_ls_wR_factor_ref         0.3083
_reflns_number_gt                4968
_reflns_number_total             9418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109992m.txt
_cod_data_source_block           fl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4322.5(19)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7050782