Zinc complexes supported by methyl salicylato ligands: synthesis, structure, and application in ring-opening polymerization of l-lactide.
Petrus, Rafał; Sobota, Piotr; Dalton transactions (Cambridge, England : 2003) 42 (2013) 13838–13844; doi:10.1039/c3dt51200b

data_7021884
_publ_section_title
;
 Zinc complexes supported by methyl salicylato ligands: synthesis,
 structure, and application in ring-opening polymerization of l-lactide.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13838
_journal_page_last               13844
_journal_paper_doi               10.1039/c3dt51200b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C64 H56 O24 Zn4, C H2 Cl2'
_chemical_formula_sum            'C65 H58 Cl2 O24 Zn4'
_chemical_formula_weight         1555.57
_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                66.13(3)
_cell_angle_beta                 75.17(3)
_cell_angle_gamma                76.07(3)
_cell_formula_units_Z            1
_cell_length_a                   11.260(3)
_cell_length_b                   12.517(4)
_cell_length_c                   12.752(4)
_cell_measurement_reflns_used    10350
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.8418
_cell_measurement_theta_min      2.8125
_cell_volume                     1569.6(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'KUMA KM4 CCD \k-geometry diffractometer'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17541
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                5207
_reflns_number_total             6833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51200b.txt
_cod_data_source_block           rp13
_cod_original_cell_volume        1569.6(8)
_cod_database_code               7021884