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_7705534
_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         'C22 H6 B F15 O3'
_chemical_formula_sum            'C22 H6 B F15 O3'
_chemical_formula_weight         614.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-09-23 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                96.426(3)
_cell_angle_beta                 92.793(3)
_cell_angle_gamma                103.676(2)
_cell_formula_units_Z            4
_cell_length_a                   10.3038(6)
_cell_length_b                   12.6157(8)
_cell_length_c                   17.6372(12)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    127
_cell_measurement_theta_max      26.420
_cell_measurement_theta_min      2.269
_cell_volume                     2206.9(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      127
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'PHOTON area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  'graphiteDouble Bounce Multilayer Mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37308
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.159
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1256 before and 0.0460 after correction. The Ratio of minimum to maximum transmission is 0.9259. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         8364
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0430P)^2^+1.7208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6471
_reflns_number_total             8364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03323e2.cif
_cod_data_source_block           mo_kpku20161122_bcf_pc_01_0m_a
_cod_depositor_comments
'Adding full bibliography for 7705532--7705538.cif.'
_cod_database_code               7705534
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C3B \\sim O2-C3A \\sim O5-C25A \\sim O5-C25B
 with sigma of 0.02
 C3B-C2 \\sim C3A-C2 \\sim C25A-C24 \\sim C25B-C24
 with sigma of 0.02
 C4B-C3B \\sim C4A-C3A \\sim C26B-C25B \\sim C26A-C25A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim O2 \\sim C3A \\sim C2 \\sim O3 \\sim C4A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C1 \\sim O2 \\sim C3B \\sim C2 \\sim O3 \\sim C4B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C23 \\sim O6 \\sim C24 \\sim C25A \\sim O5 \\sim C26A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C23 \\sim O6 \\sim C24 \\sim O5 \\sim C25B \\sim C26B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C1, O2, O3, C2, C3A, C4A, C3B, C4B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C23, O6, C24, O5, C25A, C26A, C25B, C26B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H2BC)=Sof(H2BD)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=
 1-FVAR(1)
 Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 FVAR(1)
 Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=1-FVAR(2)
 Sof(C25A)=Sof(H25A)=Sof(H24A)=Sof(H24B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C25A(H25A), C3A(H3A), C3B(H3B), C25B(H25B)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C24(H24A,H24B), C24(H24C,H24D)
6.c Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C26A(H26A,H26B,H26C), C4B(H4BA,H4BB,H4BC), C26B(H26D,
 H26E,H26F)
;
_shelx_res_checksum              59574
_olex2_submission_special_instructions 'No special instructions were received'