Well-Defined Calcium Initiators for Lactide Polymerization
Malcolm H. Chisholm; Judith C. Gallucci; Khamphee Phomphrai; Inorganic Chemistry 43 (2004) 6717–6725; doi:10.1021/ic0490730

data_4311731
_publ_section_title
;
 Well-Defined Calcium Initiators for Lactide Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6717
_journal_page_last               6725
_journal_paper_doi               10.1021/ic0490730
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C42 H74 Ca N3 O Si2'
_chemical_formula_weight         733.30
_chemical_name_systematic
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 ? 
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_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-93
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_cell_angle_beta                 80.422(1)
_cell_angle_gamma                63.507(1)
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_cell_length_a                   11.9120(1)
_cell_length_b                   13.2215(1)
_cell_length_c                   16.8877(1)
_cell_measurement_temperature    200(2)
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_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.226
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       chunk
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.683
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10257
_refine_ls_number_restraints     0
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_refine_ls_R_factor_obs          0.0479
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.9247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.1261
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0490730si20040714_030341_1.cif
_cod_data_source_block           Chisholm1052
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.9247P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.9247P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2238.64(3)
_cod_database_code               4311731