Methyl α-<small>L</small>-rhamnosyl-(1→ 2)[α-<small>L</small>-rhamnosyl-(1→ 3)]-α-<small>L</small>-rhamnoside pentahydrate: synchrotron study
Eriksson, Lars; Widmalm, Göran; Acta Crystallographica Section E 68 (2012) o2221–o2222; doi:10.1107/S1600536812027390

data_2235470
_publ_section_title
;
 Methyl \a-<small>L</small>-rhamnosyl-(1\\rightarrow
 2)[\a-<small>L</small>-rhamnosyl-(1\\rightarrow
 3)]-\a-<small>L</small>-rhamnoside pentahydrate: synchrotron study
;
_journal_coeditor_code           HB6841
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2221
_journal_page_last               o2222
_journal_paper_doi               10.1107/S1600536812027390
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H34 O13, 5H2 O'
_chemical_formula_moiety         'C19 H34 O13, 5(H2 O)'
_chemical_formula_sum            'C19 H44 O18'
_chemical_formula_weight         560.54
_chemical_name_systematic
;
Methyl \a-<i>L</i>-rhamnosyl-(1\\rightarrow 2)[\a-<i>L</i>-rhamnosyl-
(1\\rightarrow 3)]-\a-<i>L</i>-rhamnoside pentahydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'Manual editing (with enCIFer and publCIF) of cif produced by SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.617(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.345(3)
_cell_length_b                   6.4870(13)
_cell_length_c                   21.145(3)
_cell_measurement_reflns_used    963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.8
_cell_measurement_theta_min      2.5
_cell_volume                     2630.1(8)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\w scan at different \f'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Beamline I711, Maxlab'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8970
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17172
_diffrn_reflns_theta_full        34.10
_diffrn_reflns_theta_max         34.10
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         2906
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                2655
_reflns_number_total             2906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6841.cif
_cod_data_source_block           I
_cod_original_cell_volume        2630.0(8)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2235470
_cod_database_fobs_code          2235470