Synthesis and structures of calcium and strontium 2,4-di-tert-butylphenolates and their reactivity towards the amine co-initiated ring-opening polymerisation of rac-lactide.
Clark, Lawrence; Deacon, Glen B.; Forsyth, Craig M.; Junk, Peter C.; Mountford, Philip; Townley, Josh P.; Wang, Jun; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9294–9312; doi:10.1039/c3dt00065f

data_7022543
_publ_section_title
;
 Synthesis and structures of calcium and strontium
 2,4-di-tert-butylphenolates and their reactivity towards the amine
 co-initiated ring-opening polymerisation of rac-lactide.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9294
_journal_page_last               9312
_journal_paper_doi               10.1039/c3dt00065f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C108 H174 O12 Sr3, C6 H6'
_chemical_formula_sum            'C114 H180 O12 Sr3'
_chemical_formula_weight         2005.44
_chemical_temperature_decomposition 423.15
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   21.738(3)
_cell_length_b                   21.738(3)
_cell_length_c                   40.897(8)
_cell_measurement_reflns_used    3272
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.27
_cell_volume                     16736(5)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            68739
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.9430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6444
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.712
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0460P)^2^+140.8476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                3103
_reflns_number_total             3272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt00065f.txt
_cod_data_source_block           '[Sr3L6(thf)6].CIF'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as 'Dec. (150C)'. The value 'Dec. (150C)' was changed to '423.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        16737(5)
_cod_original_sg_symbol_H-M      R-3C
_cod_database_code               7022543