4-Amino derivatives of 7-nitro-2,1,3-benzoxadiazole: the effect of the amino moiety on the structure of fluorophores
Saha, Satyen; Acta Crystallographica Section C 58 (2002) o174–o177; doi:10.1107/S0108270102000173

data_2012555
_publ_section_title
;
 4-Amino derivatives of 7-nitro-2,1,3-benzoxadiazole: the effect of the
 amino moiety on the structure of fluorophores
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o174
_journal_page_last               o177
_journal_paper_doi               10.1107/S0108270102000173
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C11 H12 N4 O3'
_chemical_formula_sum            'C11 H12 N4 O3'
_chemical_formula_weight         248.25
_chemical_name_common            6NBD
_chemical_name_systematic
;
4-nitro-7-(piperidin-1-yl)-2,1,3-benzoxadiazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.22(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7644(19)
_cell_length_b                   21.277(6)
_cell_length_c                   7.788(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.36
_cell_measurement_theta_min      7.75
_cell_volume                     1117.9(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Xtal3.5 (Hall et al., 1995)'
_computing_molecular_graphics    'ORTEX6.0 (McArdle, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .970
_diffrn_measured_fraction_theta_max .970
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .137
_diffrn_reflns_av_sigmaI/netI    .112
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2122
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .29
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_refine_diff_density_max         .25
_refine_diff_density_min         -.28
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1955
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_refine_ls_R_factor_all          .191
_refine_ls_R_factor_gt           .069
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .146
_refine_ls_wR_factor_ref         .224
_reflns_number_gt                732
_reflns_number_total             1955
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1482.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

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        1117.8(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012555
_cod_database_fobs_code          2012555