Crystal structure of vinblastine
Bau, Robert; Jin, Kevin Kai; Journal of the Chemical Society, Perkin Transactions 1  (2000) 2079–; doi:10.1039/b001855o

data_7213307
_publ_section_title
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 Crystal structure of vinblastine
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_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              2079
_journal_paper_doi               10.1039/b001855o
_journal_year                    2000
_chemical_compound_source        'commercial (Fluka Chemical) '
_chemical_formula_sum            'C46 H58 N4 O32 S'
_chemical_formula_weight         1211.02
_chemical_name_common            'vinblastine sulfate '
_chemical_name_systematic
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 ? 
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_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.19(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.724(3)
_cell_length_b                   14.030(4)
_cell_length_c                   17.657(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3190.9(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3569
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(23)
_refine_ls_extinction_coef       0.0068(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.584
_refine_ls_goodness_of_fit_obs   0.606
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         3135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.584
_refine_ls_restrained_S_obs      0.606
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_obs          0.0534
_refine_ls_shift/esd_max         -0.016
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1920P)^2^+11.8697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1515
_refine_ls_wR_factor_obs         0.1425
_reflns_number_observed          2633
_reflns_number_total             3135
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001855osup1.cif
_cod_data_source_block           vin491
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1920P)^2^+11.8697P] 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^)+(0.1920P)^2^+11.8697P] 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      P2(1)
_cod_database_code               7213307