1,3-Dibromo-2,4,6-trinitrobenzene (DBTNB). Crystal engineering and perfect polar alignment of two-dimensional hyperpolarizable chromophores
Thallapally, Praveen K.; Desiraju, Gautam R.; Bagieu-Beucher, Muriel; Masse, René; Bourgogne, Cyril; Nicoud, Jean-François; Chemical Communications  (2002) 1052–; doi:10.1039/b201224c

data_7114197
_publ_section_title
;
 1,3-Dibromo-2,4,6-trinitrobenzene (DBTNB). Crystal engineering and
 perfect polar alignment of two-dimensional hyperpolarizable chromophores
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              1052
_journal_paper_doi               10.1039/b201224c
_journal_year                    2002
_chemical_formula_moiety         'C6 H Br2 N3 O6 '
_chemical_formula_sum            'C6 H Br2 N3 O6'
_chemical_formula_weight         370.90
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_date             2001-06-19
_audit_creation_method           'by teXsan for Windows v1.0'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 98.835(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4037(5)
_cell_length_b                   8.0950(4)
_cell_length_c                   6.3192(3)
_cell_measurement_reflns_used    1219
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.5
_cell_volume                     525.88(4)
_computing_cell_refinement       KappaCCD
_computing_data_collection       KappaCCD
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.073
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5323
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         26.9
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    '4.139 mm-1'
_exptl_absorpt_correction_type   'SORTAV (Blessing,1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.31
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.192
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     78
_refine_ls_number_reflns         910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0340
_refine_ls_wR_factor_ref         0.0340
_reflns_number_gt                910
_reflns_number_total             1219
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b201224c.txt
_cod_data_source_block           '_Template_texray.inf'
_cod_depositor_comments
;
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_sg_symbol_H-M      'C 2        '
_cod_original_formula_sum        'C6 H Br2 N3 O6 '
_cod_database_code               7114197