Comparative bindings of lactones, lactide, and cyclic carbonates: experimental insights into the coordination step of polymerization.
Udomsasporn, Kwanchanok; Haesuwannakij, Setsiri; Piromjitpong, Parichat; Chumsaeng, Phongnarin; Phomphrai, Khamphee; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14378–14382; doi:10.1039/d0dt03323e

data_7705535
_publ_section_title
;
 Comparative bindings of lactones, lactide, and cyclic carbonates:
 experimental insights into the coordination step of polymerization.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14378
_journal_page_last               14382
_journal_paper_doi               10.1039/d0dt03323e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C21 H4 B F15 O3'
_chemical_formula_sum            'C21 H4 B F15 O3'
_chemical_formula_weight         600.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-09-23 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9675(8)
_cell_length_b                   13.4729(7)
_cell_length_c                   20.6890(10)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    124.(2)
_cell_measurement_theta_max      2.86922
_cell_measurement_theta_min      2.2594
_cell_volume                     4172.1(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'Bruker SHELXL (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      124.(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            106695
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.293
_refine_ls_abs_structure_details
;

Flack x determined using 3754 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10807
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.9779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                9221
_reflns_number_total             10807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03323e2.cif
_cod_data_source_block           kpku20161121_BCF_EC_01
_cod_depositor_comments
;
Adding full bibliography for 7705532--7705538.cif.

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C42 H8 B2 F30 O6'
_cod_original_formula_sum        'C42 H8 B2 F30 O6'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1200.10
_cod_database_code               7705535
_shelx_res_checksum              79827