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_7705533
_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         'C23 H8 B F15 O2'
_chemical_formula_sum            'C23 H8 B F15 O2'
_chemical_formula_weight         612.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 107.219(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.422(4)
_cell_length_b                   10.4028(13)
_cell_length_c                   15.1204(19)
_cell_measurement_reflns_used    9642
_cell_measurement_temperature    130.(2)
_cell_measurement_theta_max      61.881
_cell_measurement_theta_min      4.790
_cell_volume                     4420.5(10)
_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      130.(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            78313
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         2.40
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+6.1001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                3754
_reflns_number_total             4222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03323e2.cif
_cod_data_source_block           kpku20161214_BCF_DVL_05
_cod_depositor_comments
'Adding full bibliography for 7705532--7705538.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7705533
_shelx_res_checksum              70218