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_2006734
_publ_section_title
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 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            'C32 H44 O14'
_chemical_formula_weight         652.67
_chemical_melting_point          .26E-259
_chemical_name_common            '1-Hydroxybaccatin I'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 93.70(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.892(2)
_cell_length_b                   11.261(3)
_cell_length_c                   16.681(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      14
_cell_volume                     1666.8(8)
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5398
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          1.08
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    'H-atom parameters not refined'
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5027
_refine_ls_R_factor_obs          .0577
_refine_ls_shift/esd_max         -0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1007P)^2^+0.1899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .1507
_reflns_number_observed          3490
_reflns_number_total             5029
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sx1035.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1007P)^2^+0.1899P] 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^)+(0.1007P)^2^+0.1899P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006734