Synthesis and Structures of N-Arylcyano-β-diketiminate Zinc Complexes and Adducts, their Application in Ring‐Opening Polymerization of L-lactide
Rojas, Rene S.; Trofymchuk, Oleksandra S.; Daniliuc, Constantin Gabriel; Kehr, Gerald; Erker, G.; RSC Adv.  (2015) –; doi:10.1039/C4RA16670A

data_7219577
_publ_section_title
;
 Synthesis and Structures of N-Arylcyano-\b-diketiminate Zinc Complexes
 and Adducts, their Application in Ring&#x2010;Opening Polymerization of
 L-lactide
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA16670A
_journal_year                    2015
_chemical_formula_sum            'C50 H66 N10 Si4 Zn2'
_chemical_formula_weight         1050.23
_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
_audit_update_record
;
2015-01-27 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                75.0930(10)
_cell_angle_beta                 80.392(2)
_cell_angle_gamma                71.743(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3795(3)
_cell_length_b                   11.2101(4)
_cell_length_c                   15.3836(6)
_cell_measurement_reflns_used    3118
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     1635.37(10)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12752
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.8841
_exptl_absorpt_correction_T_min  0.8299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         6468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+1.1058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                5746
_reflns_number_total             6468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra16670a2.cif
_cod_data_source_block           erk7466
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219577