Schulz‒Flory oligomerisation of ethylene by the binuclear nickel(II) complex Ni2Cl4[cis,trans,cis-1,2,3,4-tetrakis-(diphenylphosphino)cyclobutane]
Claudio Bianchini; Luca Gonsalvi; Werner Oberhauser; David Sémeril; Peter Brüggeller; Rene Gutmann; Dalton Trans.  (2003) 3869–3875; doi:10.1039/b308388h

data_7013460
_publ_section_title
;
 Schulz--Flory oligomerisation of ethylene by the binuclear nickel(II)
 complex
 Ni2Cl4[cis,trans,cis-1,2,3,4-tetrakis-(diphenylphosphino)cyclobutane]
;
_journal_issue                   20
_journal_name_full               'Dalton Trans.'
_journal_page_first              3869
_journal_page_last               3875
_journal_paper_doi               10.1039/b308388h
_journal_year                    2003
_chemical_formula_sum            'C28 H28 Cl2 Ni P2'
_chemical_formula_weight         556.07
_chemical_name_common            (NiCl2(R,R-chiraphos))
_chemical_name_systematic        '[NiCl2(R,R-chiraphos)]'
_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                90.000
_cell_angle_beta                 102.218(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.7509(1)
_cell_length_b                   17.4206(2)
_cell_length_c                   9.7140(5)
_cell_measurement_reflns_used    28362
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1281.93(7)
_computing_cell_refinement       'Denzo and Scalepack'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'Denzo and Scalepack'
_computing_molecular_graphics    'SHELXTL PLUS'
_computing_publication_material  'SHELXTL PLUS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measurement_device_type  'Kappa CCD'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11313
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   Sortav
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.110
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.1553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                2756
_reflns_number_total             4411
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b308388h.txt
_cod_data_source_block           '[NiCl2(R,R-chiraphos)]'
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7013460
_diffrn_measured_fraction        0.994