(2,4-Dinitrophenyl)(10-methyl-3-phenothiazinyl)diazene Hemimethanol Solvate
Zhu, Y.; Liu, B.; Guo, Q.-X.; Liu, Y.-C.; Acta Crystallographica Section C 52 (1996) 2789–2791; doi:10.1107/S0108270196007597

data_2005579
_publ_section_title
;
 (2,4-Dinitrophenyl)(10-methyl-3-phenothiazinyl)diazene Hemimethanol
 Solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2789
_journal_page_last               2791
_journal_paper_doi               10.1107/S0108270196007597
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C19 H13 N5 O4 S , 0.5C H4 O'
_chemical_formula_moiety         'C19 H13 N5 O4 S , 0.5C H3 O H'
_chemical_formula_sum            'C19.5 H15 N5 O4.5 S'
_chemical_formula_weight         423.43
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.61(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5086(15)
_cell_length_b                   34.527(3)
_cell_length_c                   3.8910(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      17.56
_cell_volume                     1948.4(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  SDP-Plus
_computing_structure_solution    SDP-Plus
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.105
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2853
_diffrn_reflns_theta_max         58
_diffrn_standards_decay_%        -2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.79
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.9643
_exptl_absorpt_correction_type   '\y scans of high \c reflections'
_exptl_crystal_colour            'intense violet'
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      1.422
_exptl_crystal_density_method    flotation
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.528
_refine_ls_hydrogen_treatment    'refxyz (except H atom of methanol molecule)'
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2002
_refine_ls_R_factor_obs          0.075
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          2002
_reflns_number_total             2631
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            bm0002.cif
_cod_data_source_block           bm0002a
_cod_depositor_comments
;
 Adding the _atom_site_occupancy data item after consulting the
 original publication.

 Antanas Vaitkus,
 2017-02-07

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' unit' changed to 'unit'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1948.4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005579