Cocrystals of 10-Methylphenthiazine and 1,3-Dinitrobenzene: Implications for the Optical Sensing of TNT-Based Explosives.
McNeil, S. Keith; Kelley, Steven P.; Beg, Cameran; Cook, Hamilton; Rogers, Robin D.; Nikles, David E.; ACS applied materials & interfaces 5 (2013) 7647–7653; doi:10.1021/am401961s

data_4507886
_publ_section_title
;
 Cocrystals of 10-Methylphenthiazine and 1,3-Dinitrobenzene: Implications
 for the Optical Sensing of TNT-Based Explosives.
;
_journal_issue                   15
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              7647
_journal_page_last               7653
_journal_paper_doi               10.1021/am401961s
_journal_volume                  5
_journal_year                    2013
_chemical_formula_sum            'C19 H15 N3 O4 S'
_chemical_formula_weight         381.40
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   12.6505(15)
_cell_length_b                   14.1353(17)
_cell_length_c                   19.489(2)
_cell_measurement_reflns_used    3124
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.61
_cell_measurement_theta_min      2.40
_cell_volume                     3485.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1752
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42694
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       flake
_exptl_crystal_F_000             1584
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_exptl_crystal_size_mid          0.03
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                4452
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am401961s_si_002.cif
_cod_data_source_block           NMP-DNB
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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      P2(1)2(1)2(1)
_cod_database_code               4507886