Homoleptic aminophenolates of Zn, Mg and Ca. Synthesis, structure, DFT studies and polymerization activity in ROP of lactides.
Wojtaszak, Jakub; Mierzwicki, Krzysztof; Szafert, Sławomir; Gulia, Nurbey; Ejfler, Jolanta; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2424–2436; doi:10.1039/c3dt52868e

data_7028784
_publ_section_title
;
 Homoleptic aminophenolates of Zn, Mg and Ca. Synthesis, structure, DFT
 studies and polymerization activity in ROP of lactides.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2424
_journal_page_last               2436
_journal_paper_doi               10.1039/c3dt52868e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C40 H64 N2 O6 Zn, C H2 Cl2'
_chemical_formula_sum            'C41 H66 Cl2 N2 O6 Zn'
_chemical_formula_weight         819.23
_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                 110.61(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.403(4)
_cell_length_b                   19.279(4)
_cell_length_c                   25.718(5)
_cell_measurement_temperature    100(2)
_cell_volume                     8541(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43167
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.607
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+55.4160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                4984
_reflns_number_total             7540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52868e.txt
_cod_data_source_block           szaf
_cod_original_cell_volume        8540(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7028784