Using Spiropyran Fragment Superposition To Assign the EPR Spectrum of Localized Triplet Excitation on a Distorted Aromatic Nitro Group†
Vary, Michael W.; McBride, J. Michael; Crystal Growth & Design 5 (2005) 2036–; doi:10.1021/cg0503907

data_4505252
_publ_section_title
;
 Using Spiropyran Fragment Superposition To Assign the EPR Spectrum of
 Localized Triplet Excitation on a Distorted Aromatic Nitro Group&#x2020;
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2036
_journal_paper_doi               10.1021/cg0503907
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C26 H24 N2 O4, 0.5(C6 H6) '
_chemical_formula_sum            'C29 H27 N2 O4'
_chemical_formula_weight         467.53
_chemical_melting_point          460.5(5)
_chemical_name_common            ' Methylmethoxynitrospiropyran_Benzene_Solvate'
_chemical_name_systematic
; 3,3',3'-trimethyl-6-methoxy-8-nitro-1'-phenylspiro[2H-1-benzopyran
-2,2'-indoline benzene solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.89(2)
_cell_angle_beta                 86.59(3)
_cell_angle_gamma                82.58(2)
_cell_formula_units_Z            2
_cell_length_a                   8.474(3)
_cell_length_b                   10.496(1)
_cell_length_c                   14.552(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      19.9
_cell_volume                     1249.4(6)
_computing_cell_refinement       TEXSAN
_computing_data_collection       TEXSAN
_computing_data_reduction        TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'TRIAL AND ERROR/PACKING'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega - 2 theta'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_number            2877
_diffrn_reflns_reduction_process 'L/p not decay/absorption'
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 80
_diffrn_standards_number         3
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.22
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.13
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                '2391 gt 3s'
_reflns_number_total             2877
_cod_data_source_file            cg0503907si20051007_103311.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '460-461' was changed to '460.5(5)' -
the average value was taken and precision was estimated.

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

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_cell_volume        1249.4
_cod_original_sg_symbol_H-M      'P -1     '
_cod_original_formula_sum        'C29 H27 N2 O4 '
_cod_database_code               4505252