9,10,11,12-Tetrachloro-12b-hydroxy-2,12c-dimethyl-3a,5,6,12c-tetrahydrothiazalo[4,5-<i>c</i>][1,4]oxazepino[5,4-<i>a</i>]isoindol-8-one monohydrate
Hoong-Kun Fun; Jeannie Bee-Jan Teh; Da-Qing Chen; Jian-Hua Xu; Acta Crystallographica Section E 63 (2007) o2319–o2320; doi:10.1107/S1600536807016674

data_2213562
_publ_section_title
;9,10,11,12-Tetrachloro-12b-hydroxy-2,12c-dimethyl-3a,5,6,12c-tetrahydrothiazalo[4,5-<i>c</i>][1,4]oxazepino[5,4-<i>a</i>]isoindol-8-one
 monohydrate
;
_journal_coeditor_code           SJ2276
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2319
_journal_page_last               o2320
_journal_paper_doi               10.1107/S1600536807016674
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H14 Cl4 N2 O4 S'
_chemical_formula_moiety         'C15 H14 Cl4 N2 O4 S'
_chemical_formula_sum            'C15 H14 Cl4 N2 O4 S'
_chemical_formula_weight         460.14
_chemical_name_systematic
;
9,10,11,12-Tetrachloro-12b-hydroxy-2,12c-dimethyl-3a,5,6,12c-tetrahydro
Thiazalo[4,5-c][1,4]oxazepino[5,4-a]isoindol-8-one hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.4070(10)
_cell_angle_beta                 80.9640(10)
_cell_angle_gamma                81.6150(10)
_cell_formula_units_Z            2
_cell_length_a                   8.02290(10)
_cell_length_b                   9.9314(2)
_cell_length_c                   11.8275(2)
_cell_measurement_reflns_used    8927
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      1.86
_cell_volume                     861.40(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18330
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.7134
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         6168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0301P)^2^+0.3243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                5896
_reflns_number_total             6168
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2276.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      'P -1 '
_cod_database_code               2213562
_cod_database_fobs_code          2213562