l- and rac-lactide polymerisation using scandium and aluminium permethylindenyl complexes
Diteepeng, Nichabhat; Wilson, Isobel A. P.; Buffet, Jean-Charles; Turner, Zoë R.; O'Hare, Dermot; Polymer Chemistry 11 (2020) 6308–6318; doi:10.1039/D0PY00980F

data_1558937
_publ_section_title
;
 l- and rac-lactide polymerisation using scandium and aluminium
 permethylindenyl complexes
;
_journal_issue                   39
_journal_name_full               'Polymer Chemistry'
_journal_page_first              6308
_journal_page_last               6318
_journal_paper_doi               10.1039/D0PY00980F
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration R
_chemical_formula_sum            'C12 H22 Ca O14'
_chemical_formula_weight         430.38
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc25m1lg
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-07-04 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.55(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.870(15)
_cell_length_b                   5.876(3)
_cell_length_c                   9.159(5)
_cell_measurement_reflns_used    545
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.2635
_cell_measurement_theta_min      3.1815
_cell_volume                     842.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1140
_diffrn_reflns_av_sigmaI/netI    0.2232
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1865
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.8583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1305
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1997
_refine_ls_R_factor_gt           0.1313
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+10.0268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2838
_refine_ls_wR_factor_ref         0.3286
_reflns_number_gt                760
_reflns_number_total             1305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0py00980f2.cif
_cod_data_source_block           101213a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1558937--1558946.cif.
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_cod_original_sg_symbol_H-M      C2
_cod_database_code               1558937