1-Hydroxybaccatin I, C~32~H~44~O~14~, and 2-Deacetoxydecinnamoyltaxinine J, C~28~H~40~O~9~
Davide Viterbo; Marco Milanesio; Giovanni Appendino; Sunil K. Chattopadhyay; Gour C. Saha; Acta Crystallographica Section C 53 (1997) 1687–1690; doi:10.1107/S0108270197009256

data_2006735
_publ_section_title
;
 1-Hydroxybaccatin I, C~32~H~44~O~14~, and
 2-Deacetoxydecinnamoyltaxinine J, C~28~H~40~O~9~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1687
_journal_page_last               1690
_journal_paper_doi               10.1107/S0108270197009256
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C28 H40 O9'
_chemical_formula_weight         520.60
_chemical_melting_point          .188E-187
_chemical_name_common            '2-deacetoxydecinnamoyltaxinine J'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.723(3)
_cell_length_b                   14.354(3)
_cell_length_c                   18.592(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      20
_cell_volume                     2861.6(12)
_computing_cell_refinement       'P3/PC software'
_computing_data_collection       'P3/PC software (Siemens, 1989)'
_computing_data_reduction        'P3/PC software'
_computing_molecular_graphics    'SHELXTL IRIS'
_computing_publication_material  SHELXL93
_computing_structure_refinement
'SHELXTL IRIS (Sheldrick, 1990) and  SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3073
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.125
_refine_ls_hydrogen_treatment    'not refined'
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2828
_refine_ls_R_factor_obs          .0553
_refine_ls_shift/esd_max         -0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.7823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .1289
_reflns_number_observed          1821
_reflns_number_total             2828
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sx1035.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.7823P] 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^)+(0.0724P)^2^+0.7823P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006735