Tuning a robust system: N,O zinc guanidine catalysts for the ROP of lactide.
Schäfer, Pascal M; McKeown, Paul; Fuchs, Martin; Rittinghaus, Ruth D.; Hermann, Alina; Henkel, Johanna; Seidel, Sebastian; Roitzheim, Christoph; Ksiazkiewicz, Agnieszka N.; Hoffmann, Alexander; Pich, Andrij; Jones, Matthew D.; Herres-Pawlis, Sonja; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6071–6082; doi:10.1039/c8dt04938f

data_7048817
_publ_section_title
;
 Tuning a robust system: N,O zinc guanidine catalysts for the ROP of
 lactide.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6071
_journal_page_last               6082
_journal_paper_doi               10.1039/c8dt04938f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C15 H24 Cl2 N4 O2 Zn'
_chemical_formula_sum            'C15 H24 Cl2 N4 O2 Zn'
_chemical_formula_weight         428.65
_chemical_name_common            monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-11-22 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.439(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.377(4)
_cell_length_b                   8.0888(16)
_cell_length_c                   13.258(3)
_cell_measurement_reflns_used    1368
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.70
_cell_measurement_theta_min      2.34
_cell_volume                     1863.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\w 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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22033
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_T_max  0.8950
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0219P)^2^+2.8297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                2991
_reflns_number_total             3855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04938f2.cif
_cod_data_source_block           C4
_cod_depositor_comments
'Adding full bibliography for 7048814--7048817.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7048817