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_7013458
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H28 Cl2 Ni1 P2'
_chemical_formula_sum            'C31.5 H32 Cl2 Ni P2'
_chemical_formula_weight         602.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2003-09-01T10:20:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.34(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.495(5)
_cell_length_b                   16.8561(15)
_cell_length_c                   20.561(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2936(2)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.02841
_diffrn_orient_matrix_UB_12      -0.002569
_diffrn_orient_matrix_UB_13      0.04628
_diffrn_orient_matrix_UB_21      -0.008219
_diffrn_orient_matrix_UB_22      0.059174
_diffrn_orient_matrix_UB_23      0.001116
_diffrn_orient_matrix_UB_31      -0.114193
_diffrn_orient_matrix_UB_32      -0.003739
_diffrn_orient_matrix_UB_33      -0.015368
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5303
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.33
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   1
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            brown-reddish
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.94
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.94
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+2.1897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                4019
_reflns_number_total             5155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308388h.txt
_cod_data_source_block           david
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C31.50 H32 Cl2 Ni P2'
_cod_database_code               7013458
_exptl_absorpt_factor_mur        0.145
_exptl_absorpt_correction_t_ave  0.8361
_diffrn_standards_decay_corr_max 1.039
_diffrn_standards_decay_corr_min 0.979