Ni(II) tetraphosphine complexes as catalysts/initiators in the ring opening polymerization of ε-caprolactone.
Wu, Xin-Yi; Ren, Zhi-Gang; Lang, Jian-Ping; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1716–1723; doi:10.1039/c3dt52412d

data_7028398
_publ_section_title
;
 Ni(II) tetraphosphine complexes as catalysts/initiators in the ring
 opening polymerization of \e-caprolactone.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1716
_journal_page_last               1723
_journal_paper_doi               10.1039/c3dt52412d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C68 H72 N4 Ni2 P4 S4, 2(F6 P), 2(C H4 O)'
_chemical_formula_sum            'C70 H80 F12 N4 Ni2 O2 P6 S4'
_chemical_formula_weight         1668.86
_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                105.34(3)
_cell_angle_beta                 90.21(3)
_cell_angle_gamma                103.31(3)
_cell_formula_units_Z            1
_cell_length_a                   10.698(2)
_cell_length_b                   13.040(3)
_cell_length_c                   14.566(3)
_cell_measurement_reflns_used    9104
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5631
_cell_measurement_theta_min      3.2567
_cell_volume                     1902.4(8)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC,2004)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17476
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.030(4)
_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   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8468
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1634P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2481
_reflns_number_gt                6163
_reflns_number_total             8468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52412d.txt
_cod_data_source_block           2^.^2CH~3~OH
_cod_original_cell_volume        1902.4(7)
_cod_database_code               7028398