Leurosine methiodide‒methanol‒water (1/3/2)
Hardouin, Christophe; Doris, Eric; Rousseau, Bernard; Mioskowski, Charles; Nierlich, Martine; Acta Crystallographica Section C 56 (2000) 225–226; doi:10.1107/S0108270199014055

data_2010624
_publ_section_title
;
 Leurosine methiodide--methanol--water (1/3/2)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              225
_journal_page_last               226
_journal_paper_doi               10.1107/S0108270199014055
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C47 H59 I N4 O9 , 3C H3 O H , 2H2 O'
_chemical_formula_sum            'C50 H75 I N4 O14'
_chemical_formula_weight         1083.04
_chemical_name_common            'Leurosine methiodide-methanol-water (1/3/2)'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5567(19)
_cell_length_b                   20.491(4)
_cell_length_c                   27.169(5)
_cell_measurement_reflns_used    'about 10000'
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     5320.4(18)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full .909
_diffrn_measured_fraction_theta_max .909
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       '\f rotation scans with 2\% steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .055
_diffrn_reflns_av_sigmaI/netI    .074
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17090
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    .668
_exptl_absorpt_correction_T_max  .905
_exptl_absorpt_correction_T_min  .867
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         1.107
_refine_diff_density_min         -.782
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         8109
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .966
_refine_ls_R_factor_all          .106
_refine_ls_R_factor_gt           .073
_refine_ls_shift/su_max          .022
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1266P)^2^+8.9316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .211
_reflns_number_gt                5893
_reflns_number_total             8109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1056.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Reassigning atom 'I2' from disorder assembly 'B' to disorder assembly 'A'
 since atoms 'I1' and 'I2' must be in the same assembly.

 Antanas Vaitkus,
 2017-03-27

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        5320.5(18)
_cod_database_code               2010624
_cod_database_fobs_code          2010624