Simple sodium and potassium phenolates as catalysts for highly isoselective polymerization of rac-lactide
Dai, Zhongran; Sun, Yangyang; Xiong, Jiao; Pan, Xiaobo; Tang, Ning; Wu, Jincai; Catal. Sci. Technol. 6 (2016) 515–; doi:10.1039/C5CY01194A

data_1529430
_publ_section_title
;
 Simple sodium and potassium phenolates as catalysts for highly
 isoselective polymerization of rac-lactide
;
_journal_issue                   2
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              515
_journal_paper_doi               10.1039/C5CY01194A
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C36 H41 Na O6'
_chemical_formula_sum            'C36 H41 Na O6'
_chemical_formula_weight         592.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.21 svn.r3092 for OlexSys, GUI svn.r4949)
;
_audit_update_record
;
2015-06-15 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.453(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.646(2)
_cell_length_b                   12.5960(9)
_cell_length_c                   14.6475(12)
_cell_measurement_reflns_used    1401
_cell_measurement_temperature    290.92(10)
_cell_measurement_theta_max      21.8950
_cell_measurement_theta_min      3.6640
_cell_volume                     3179.4(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.92(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details
;
  1 omega   35.00   92.60   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  178.0000    0.0000 48

  2 omega   36.00   85.20   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  178.0000  -90.0000 41

  3 omega    4.00   77.20   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946   77.0000   90.0000 61

  4 omega    9.00   61.80   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -99.0000    0.0000 44
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0103334000
_diffrn_orient_matrix_UB_12      0.0437703000
_diffrn_orient_matrix_UB_13      -0.0229449000
_diffrn_orient_matrix_UB_21      -0.0348519000
_diffrn_orient_matrix_UB_22      -0.0062453000
_diffrn_orient_matrix_UB_23      -0.0420650000
_diffrn_orient_matrix_UB_31      -0.0192007000
_diffrn_orient_matrix_UB_32      0.0349912000
_diffrn_orient_matrix_UB_33      0.0211831000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.1857
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14733
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         3.42
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.2022
_refine_ls_R_factor_gt           0.0784
_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^)+(0.0513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                2956
_reflns_number_total             7278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cy01194a2.cif
_cod_data_source_block           daizhr1211_1
_cod_depositor_comments          'Adding full bibliography for 1529430.cif.'
_cod_original_cell_volume        3179.3(5)
_cod_database_code               1529430
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C29(H29A,H29B), C31(H31A,H31B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B),
 C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32),
  C38(H38), C41(H41)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_olex2_date_sample_data_collection 2014-12-11
_olex2_submission_special_instructions 'No special instructions were received'