Linear, High Molecular Weight Polyethylene from a Discrete, Mononuclear Phosphinoarenesulfonate Complex of Nickel(II)
Philippe Perrotin; Jenny S. J. McCahill; Guang Wu; Susannah L. Scott; Chem. Commun. 47 (2011) 6948–; doi:10.1039/c1cc00095k

data_7106522
_publ_section_title
;
 Linear, High Molecular Weight Polyethylene from a Discrete, Mononuclear
 Phosphinoarenesulfonate Complex of Nickel(II)
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              6948
_journal_paper_doi               10.1039/c1cc00095k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C49 H47 Ni O7 P S'
_chemical_formula_weight         869.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.330(9)
_cell_angle_beta                 90.064(10)
_cell_angle_gamma                83.002(10)
_cell_formula_units_Z            2
_cell_length_a                   11.165(7)
_cell_length_b                   11.531(7)
_cell_length_c                   17.445(11)
_cell_measurement_temperature    150(2)
_cell_volume                     2122(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega scan'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15376
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.430
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7172
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      2.075
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                5523
_reflns_number_total             7172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc00095k.txt
_cod_data_source_block           a052810
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106522