Highly efficient magnesium initiators for lactide polymerization.
Ejfler, Jolanta; Kobyłka, Michał; Jerzykiewicz, Lucjan B.; Sobota, Piotr; Dalton transactions (Cambridge, England : 2003)  (2005) 2047–2050; doi:10.1039/b503134f

data_7008461
_publ_section_title
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 Highly efficient magnesium initiators for lactide polymerization.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2047
_journal_page_last               2050
_journal_paper_doi               10.1039/b503134f
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C40 H64 Mg1 N2 O6 '
_chemical_formula_sum            'C40 H64 Mg N2 O6'
_chemical_formula_weight         693.26
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.447(1)
_cell_length_b                   19.213(2)
_cell_length_c                   33.768(3)
_cell_measurement_reflns_used    5469
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     8075.4(13)
_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
'PLATON (Spek,1990) SHELXTLV5.1, Bruker AXS1999'
_computing_publication_material
'PLATON (Spek,1990) SHELXTLV5.1, Bruker AXS1999'
_computing_structure_refinement  'CRYSTALS (Watkin et al 2003)'
_computing_structure_solution    'SHELXTLV5.1, Bruker AXS1999'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       \w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            58457
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        72.58
_diffrn_reflns_theta_max         76.40
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            ' colorless '
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' plate'
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.340
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         5976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     ' 1.15 9.24 -1.55 3.33 -0.859'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                5976
_reflns_number_total             13379
_reflns_threshold_expression     i>3.00u(i)
_cod_data_source_file            b503134f.txt
_cod_data_source_block           crystals_cif
_cod_depositor_comments
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The following automatic conversions were performed:
'_chemical_absolute_configuration' value 'UNK' changed to 'unk' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_symmetry_cell_setting'
value 'Orthorhombic' changed to 'orthorhombic' 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 
;
_cod_original_formula_sum        'C40 H64 Mg1 N2 O6 '
_cod_database_code               7008461