Verticillin chloroform solvate
Feiyan Liu; Shihua Wu; Yunlong Chen; Ping Wu; Acta Crystallographica Section E 62 (2006) o974–o976; doi:10.1107/S1600536806004284

data_2208243
_publ_section_title
;
 Verticillin chloroform solvate
;
_journal_coeditor_code           AV3001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o974
_journal_page_last               o976
_journal_paper_doi               10.1107/S1600536806004284
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C30 H28 N6 O6 S4, C H Cl3'
_chemical_formula_moiety         'C30 H28 N6 O6 S4, C H Cl3'
_chemical_formula_sum            'C31 H29 Cl3 N6 O6 S4'
_chemical_formula_weight         816.19
_chemical_name_common            'Verticillin A'
_chemical_name_systematic
;
Verticillin chloroform solvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.901(2)
_cell_length_b                   14.493(3)
_cell_length_c                   21.355(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    286(2)
_cell_measurement_theta_max      11.57
_cell_measurement_theta_min      2.67
_cell_volume                     3373.8(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL/PC (Siemens, 1991)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      286(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.1215
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8144
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        5.75
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.598
_refine_ls_abs_structure_details 'Flack (1983), 2981 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(9)
_refine_ls_extinction_coef       0.0069(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.049P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                3792
_reflns_number_total             6863
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_original_cell_volume        3373.7(9)
_cod_original_formula_sum        'C31 H29 Cl3 N6 O6 S4 '
_cod_database_code               2208243