4-(1,7,8,9,10,10-Hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.0^2,6^]dec-8-en-4-yl)butyric Acid Toluene Solvate
Bartkowska, B.; Bohnen, F. M.; Krüger, C.; Maier, W. F.; Acta Crystallographica Section C 53 (1997) 521–522; doi:10.1107/S0108270196015569

data_2006077
_publ_section_title
;4-(1,7,8,9,10,10-Hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.0^2,6^]dec-8-en-4-yl)butyric
 Acid Toluene Solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              521
_journal_page_last               522
_journal_paper_doi               10.1107/S0108270196015569
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C13 H9 Cl6 N O4, C7 H8'
_chemical_formula_moiety         'C13 H9 Cl6 N O4,C7 H8'
_chemical_formula_structural     'C13 H9 Cl6 N O4 * C7 H8'
_chemical_formula_sum            'C20 H17 Cl6 N O4'
_chemical_formula_weight         547.88
_chemical_melting_point          394
_chemical_name_systematic
;
 4-(1,7,8,9,10,10-Hexachloro-3,5-dioxo-4-aza-tricyclo-[5.2.1.0^2,6^]dec-8-
 en-4-yl-butyracid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.084(11)
_cell_angle_beta                 104.568(12)
_cell_angle_gamma                97.278(10)
_cell_formula_units_Z            2
_cell_length_a                   8.766(2)
_cell_length_b                   10.759(2)
_cell_length_c                   13.158(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      15.16
_cell_volume                     1134.9(4)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'DATAP (Coppens, Leiserowitz & Rabinovich, 1965)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and XANADU (Roberts & Sheldrick, 1975)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5160
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    none
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.134
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_restrained_S_obs      1.159
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_obs          0.0337
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.056P)^2^+1.132P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1104
_refine_ls_wR_factor_obs         0.1090
_reflns_number_observed          4838
_reflns_number_total             5160
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1268.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (42
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.056P)^2^+1.132P] 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^)+(0.056P)^2^+1.132P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1134.9(3)
_cod_database_code               2006077