10-Deacetyl baccatin III dimethyl sulfoxide disolvate
Harper, James K.; Dalley, N. Kent; Mulgrew, Anna E.; West, F. G.; Grant, David M.; Acta Crystallographica Section C 57 (2001) 64–65; doi:10.1107/S0108270100011781

data_2011693
_publ_section_title
;
 10-Deacetyl baccatin III dimethyl sulfoxide disolvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              64
_journal_page_last               65
_journal_paper_doi               10.1107/S0108270100011781
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C29 H36 O10 , 2C2 H6 OS'
_chemical_formula_sum            'C33 H48 O12 S2'
_chemical_formula_weight         700.83
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.827(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3677(10)
_cell_length_b                   21.991(4)
_cell_length_c                   9.4564(11)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      7
_cell_volume                     1753.5(4)
_computing_cell_refinement       'Bruker Software'
_computing_data_collection       'Bruker Software'
_computing_data_reduction        'Bruker Software'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1994)'
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       'theta-2theta var. scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0253
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4342
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        <2.0%
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         .336
_refine_diff_density_min         -.26
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .08(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_obs          .0556
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.4816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .136
_reflns_number_gt                3005
_reflns_number_total             4103
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1143.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09

 Marking atoms 'S1B', 'O1B', 'C1B', 'C2B' and 'S1C', 'O1C', 'C1C', 'C2C'
 as belonging to disorder groups '1' and '2' accordingly.

 Antanas Vaitkus,
 2017-08-09

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.4816P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.4816P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011693
_cod_database_fobs_code          2011693