Homo- and heteroleptic zinc aminophenolates as initiators for lactide polymerization
Ejfler, Jolanta; Szafert, Sławomir; Mierzwicki, Krzysztof; Jerzykiewicz, Lucjan B.; Sobota, Piotr; Dalton Transactions  (2008) 6556–6562; doi:10.1039/b808882a

data_7004585
_publ_section_title
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 Homo- and heteroleptic zinc aminophenolates as initiators for lactide
 polymerization
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              6556
_journal_page_last               6562
_journal_paper_doi               10.1039/b808882a
_journal_year                    2008
_chemical_formula_moiety         'C22 H37 N O'
_chemical_formula_sum            'C22 H37 N O'
_chemical_formula_weight         331.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                91.410(10)
_cell_angle_beta                 112.250(10)
_cell_angle_gamma                104.860(10)
_cell_formula_units_Z            2
_cell_length_a                   10.306(4)
_cell_length_b                   10.451(4)
_cell_length_c                   10.594(4)
_cell_measurement_reflns_used    4119
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58
_cell_measurement_theta_min      3
_cell_volume                     1011.3(7)
_computing_cell_refinement       'Oxford Diffraion software, CrystAlis 1.171'
_computing_data_collection       'Oxford Diffraion software, CrystAlis 1.171'
_computing_data_reduction        'Oxford Diffraion software, CrystAlis 1.171'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_refinement  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_solution    'SHELXTL-NT V5.1, Bruker AXS 1999'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis 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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15002
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9872
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Oxford Diffraion software, CrystAlis 1.171'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0539P)^2^+0.1909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                3877
_reflns_number_total             4855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808882a.txt
_cod_data_source_block           aqq
_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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               7004585