Synthesis, structure, and ethylene polymerization behavior of nickel complexes based on benzoylmethylenetri(2-alkoxylphenyl)phosphorane.
Wan, Da-Wei; Gao, Yan-Shan; Li, Jun-Fang; Shen, Qi; Sun, Xiu-Li; Tang, Yong; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4552–4557; doi:10.1039/c2dt12052f

data_7018487
_publ_section_title
;
 Synthesis, structure, and ethylene polymerization behavior of nickel
 complexes based on benzoylmethylenetri(2-alkoxylphenyl)phosphorane.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4552
_journal_page_last               4557
_journal_paper_doi               10.1039/c2dt12052f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C50 H48 Ni O4 P2'
_chemical_formula_weight         833.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.4650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.597(3)
_cell_length_b                   10.8709(8)
_cell_length_c                   21.9171(16)
_cell_measurement_reflns_used    2452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.935
_cell_measurement_theta_min      4.446
_cell_volume                     8712.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.1109
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22539
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86809
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.175
_refine_diff_density_max         1.606
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       0.00101(10)
_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   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8099
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1902
_reflns_number_gt                4199
_reflns_number_total             8099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12052f.txt
_cod_data_source_block           cd201183
_cod_depositor_comments
;
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7018487