Organometallic calcium and strontium borohydrides as initiators for the polymerization of ε-caprolactone and L-lactide: combined experimental and computational investigations.
Kuzdrowska, Magdalena; Annunziata, Liana; Marks, Sebastian; Schmid, Matthias; Jaffredo, Cedric G.; Roesky, Peter W.; Guillaume, Sophie M.; Maron, Laurent; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9352–9360; doi:10.1039/c3dt00037k

data_7022526
_publ_section_title
;
 Organometallic calcium and strontium borohydrides as initiators for the
 polymerization of \e-caprolactone and L-lactide: combined experimental
 and computational investigations.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9352
_journal_page_last               9360
_journal_paper_doi               10.1039/c3dt00037k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C39 H59 B Ca N2 O2 P2 Si2'
_chemical_formula_sum            'C39 H59 B Ca N2 O2 P2 Si2'
_chemical_formula_weight         756.89
_chemical_name_systematic
;
?
;
_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_date             10-07-14
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                79.98(3)
_cell_angle_beta                 89.67(3)
_cell_angle_gamma                70.24(3)
_cell_formula_units_Z            2
_cell_length_a                   10.107(2)
_cell_length_b                   11.994(2)
_cell_length_c                   18.948(4)
_cell_measurement_reflns_used    9069
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      1.84
_cell_volume                     2125.2(9)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_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  0.1290
_diffrn_reflns_av_sigmaI/netI    0.1732
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19390
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.8958
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.578
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.089
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         10943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                5628
_reflns_number_total             10943
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt00037k.txt
_cod_data_source_block           3a
_cod_original_cell_volume        2125.2(7)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022526