<i>cis,syn,cis</i>-2,3,4,8,9-Pentachloro-1,5,7,7-tetramethoxytricyclo[4.3.0.0^2,5^]nona-3,8-diene
Gilardi, Richard; Tang, Datong; Eaton, Philip E.; Acta Crystallographica Section E 58 (2002) o615–o617; doi:10.1107/S1600536802007705

data_2201062
_publ_section_title
<i>cis,syn,cis</i>-2,3,4,8,9-Pentachloro-1,5,7,7-tetramethoxytricyclo[4.3.0.0^2,5^]nona-3,8-diene
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o615
_journal_page_last               o617
_journal_paper_doi               10.1107/S1600536802007705
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C13 H13 Cl5 O4'
_chemical_formula_moiety         'C13 H13 Cl5 O4'
_chemical_formula_sum            'C13 H13 Cl5 O4'
_chemical_formula_weight         410.48
_chemical_name_common            none
_chemical_name_systematic
;
cis,syn,cis-2,3,4,8,9-Pentachloro-1,5,7,7-tetramethoxy-
tricyclo[4.3.0.0^2,5^]nona-3,8-diene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90.00
_cell_angle_beta                 91.91(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.390(2)
_cell_length_b                   14.878(4)
_cell_length_c                   15.635(5)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      17.80
_cell_measurement_theta_min      5.49
_cell_volume                     1718.1(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) in SHELXTL'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3371
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.8256
_exptl_absorpt_correction_T_min  0.8071
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Wuensch & Prewitt, 1965)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_F_000             832
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.9092P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                2609
_reflns_number_total             3371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6169.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_cell_volume        1718.1(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201062
_cod_database_fobs_code          2201062