Structure of 1,3,5-trichloro-2,4,6-trinitrobenzene
Gerard, F.; Hardy, A.; Becuwe, A.; Acta Crystallographica Section C 49 (1993) 1215–1218; doi:10.1107/S0108270193000034

data_2001646
_publ_section_title
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 Structure of 1,3,5-trichloro-2,4,6-trinitrobenzene
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1215
_journal_page_last               1218
_journal_paper_doi               10.1107/S0108270193000034
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C6 Cl3 N3 O6'
_chemical_formula_weight         316.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'IntTabIV Tables 2.2B and 2.3.1'
_cell_angle_alpha                100.390(10)
_cell_angle_beta                 100.100(10)
_cell_angle_gamma                78.020(10)
_cell_formula_units_Z            6
_cell_length_a                   12.137(2)
_cell_length_b                   12.181(2)
_cell_length_c                   11.694(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.28
_cell_measurement_theta_min      7.5
_cell_volume                     1646.3(5)
_diffrn_measurement_device       CAD4-L
_diffrn_measurement_method
;\w scans of width (1.20 + 0.35tan\q)\% and
rate 0.97-3.29\% min^-1^
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3330
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        <2\s(I)
_diffrn_standards_interval_count 100
_diffrn_standards_number         '3 standard reflections (145, \=32\=4, \=451)'
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_meas      1.92
_exptl_crystal_description       'Hexagonal prisms'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.2
_refine_ls_extinction_coef       'x = 40E-9(7)'
_refine_ls_extinction_method     'F~c~^*^ = F~c~(1-xF~c~^2^/sin\q)'
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_number_parameters     '164 (one cycle per molecule)'
_refine_ls_number_reflns         2472
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef
'F [\Sw(|F~o~|-|F~c~|)^2^ blocked full matrix, one cycle per molecule]'
_refine_ls_weighting_details     'w = 1.27/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          2472
_reflns_number_total             3114
_reflns_observed_criterion       F~o~^2^>=3\s(F~o~^2^)
_cod_data_source_file            du1015.cif
_cod_data_source_block           du1015_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.27/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1.27/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1646.3(4)
_cod_database_code               2001646