Dimerization of aldosuloses and aldonolactones into branched higher carbon sugars.
Zhao, Yachen; Wang, Shengyang; Yu, Biao; Chemical communications (Cambridge, England) 56 (2020) 2020–2022; doi:10.1039/c9cc09093b

data_7125787
_publ_section_title
;
 Dimerization of aldosuloses and aldonolactones into branched higher
 carbon sugars.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2020
_journal_page_last               2022
_journal_paper_doi               10.1039/c9cc09093b
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H59 O10 Si2'
_chemical_formula_sum            'C48 H59 O10 Si2'
_chemical_formula_weight         852.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-20 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.972(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6220(17)
_cell_length_b                   29.251(4)
_cell_length_c                   15.2076(12)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      2.90
_cell_volume                     4722.3(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34817
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        63.848
_diffrn_reflns_theta_max         63.847
_diffrn_reflns_theta_min         2.907
_exptl_absorpt_coefficient_mu    1.129
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6508
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Flack x determined using 5293 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1101
_refine_ls_number_reflns         15002
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0532P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                12953
_reflns_number_total             15002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09093b2.cif
_cod_data_source_block           t_a
_cod_depositor_comments
'Adding full bibliography for 7125786--7125790.cif.'
_cod_original_cell_volume        4722.2(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7125787
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.806
_shelx_res_checksum              60070