Zinc complexes supported by claw-type aminophenolate ligands: synthesis, characterization and catalysis in the ring-opening polymerization of rac-lactide.
Song, Shaodi; Zhang, Xingyu; Ma, Haiyan; Yang, Yang; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3266–3277; doi:10.1039/c2dt11767c

data_7018182
_publ_section_title
;
 Zinc complexes supported by claw-type aminophenolate ligands: synthesis,
 characterization and catalysis in the ring-opening polymerization of
 rac-lactide.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3266
_journal_page_last               3277
_journal_paper_doi               10.1039/c2dt11767c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C60 H85 N2 O4 Zn'
_chemical_formula_weight         963.67
_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                63.485(3)
_cell_angle_beta                 67.435(3)
_cell_angle_gamma                75.481(3)
_cell_formula_units_Z            2
_cell_length_a                   14.726(2)
_cell_length_b                   14.998(2)
_cell_length_c                   15.817(2)
_cell_measurement_reflns_used    1731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.424
_cell_measurement_theta_min      4.896
_cell_volume                     2873.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1084
_diffrn_reflns_av_sigmaI/netI    0.1899
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15287
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3091
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.257
_refine_diff_density_max         0.575
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     622
_refine_ls_number_reflns         10556
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                4377
_reflns_number_total             10556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11767c.txt
_cod_data_source_block           cd20149
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2873.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018182