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_7028783
_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 Ca N2 O6, C7 H8'
_chemical_formula_sum            'C47 H72 Ca N2 O6'
_chemical_formula_weight         801.15
_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                81.41(3)
_cell_angle_beta                 74.00(3)
_cell_angle_gamma                71.62(3)
_cell_formula_units_Z            2
_cell_length_a                   10.293(3)
_cell_length_b                   15.167(4)
_cell_length_c                   16.176(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2298.2(12)
_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 0.987
_diffrn_measured_fraction_theta_max 0.899
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.2627
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20255
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         10595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.0688
_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^)+(0.0733P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                4007
_reflns_number_total             10595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52868e.txt
_cod_data_source_block           pomiar
_cod_original_cell_volume        2298.2(11)
_cod_database_code               7028783