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_7705536
_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 H6 B F15 O'
_chemical_formula_sum            'C21 H6 B F15 O'
_chemical_formula_weight         570.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 90.084(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5139(8)
_cell_length_b                   9.2262(6)
_cell_length_c                   19.1731(13)
_cell_measurement_reflns_used    9037
_cell_measurement_temperature    140.(2)
_cell_measurement_theta_max      27.4696
_cell_measurement_theta_min      2.8291
_cell_volume                     2036.7(2)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_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 2014/5'
_diffrn_ambient_temperature      140.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 ventrue'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0389
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56448
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.45
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0807P)^2^+1.9126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                3141
_reflns_number_total             4461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03323e2.cif
_cod_data_source_block           kpku20170110_BCF_PO_05
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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 7705532--7705538.cif.
;
_cod_original_cell_volume        2036.8(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705536
_shelx_res_checksum              74243