Nickel and iron complexes with oxazoline- or pyridine-phosphonite ligands; synthesis, structure and application for the catalytic oligomerisation of ethylene.
Speiser, Fredy; Braunstein, Pierre; Saussine, Lucien; Dalton transactions (Cambridge, England : 2003)  (2004) 1539–1545; doi:10.1039/b401792g

data_7014136
_publ_section_title
;
 Nickel and iron complexes with oxazoline- or pyridine-phosphonite
 ligands; synthesis, structure and application for the catalytic
 oligomerisation of ethylene.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1539
_journal_page_last               1545
_journal_paper_doi               10.1039/b401792g
_journal_year                    2004
_chemical_formula_moiety         'C22 H33 Cl2 N2 Ni O4 P'
_chemical_formula_sum            'C22 H33 Cl2 N2 Ni O4 P'
_chemical_formula_weight         550.11
_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'
_cell_angle_alpha                90
_cell_angle_beta                 102.837(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2474(6)
_cell_length_b                   9.4918(2)
_cell_length_c                   15.6567(7)
_cell_measurement_reflns_used    7156
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2643.97(17)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
10258 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  35. mm.
Scan angle =  2.0 deg 1 scans of   30 sec per frame.
Data collection was divided into  1 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    5.90 Omega =    0.00 Kappa =    0.00   90 frames
Friedel pairs were averaged. Internal R = 0.03
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10258
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.242
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.107
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                3781
_reflns_number_total             6309
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b401792g.txt
_cod_data_source_block           st709
_cod_original_cell_volume        2644.0(3)
_cod_database_code               7014136