3,5-Dinitro-2-{[(<i>R</i>)-({-})-1-phenylethyl]amino}pyridine
Cole, Jacqueline M.; Howard, Judith A. K.; MacBride, J. A. Hugh; Acta Crystallographica Section C 53 (1997) 1331–1334; doi:10.1107/S0108270197005507

data_2006524
_publ_section_title
;
 3,5-Dinitro-2-{[(<i>R</i>)-({-})-1-phenylethyl]amino}pyridine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1331
_journal_page_last               1334
_journal_paper_doi               10.1107/S0108270197005507
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C13 H12 N4 O4'
_chemical_formula_weight         288.27
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
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_cell_angle_beta                 93.689(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_c                   8.9340(10)
_cell_measurement_reflns_used    497
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.75
_cell_measurement_theta_min      3.22
_cell_volume                     641.72(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART-CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
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_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.228
_refine_ls_abs_structure_details
'established by synthesis [Flack (1983) parameter not determinate]'
_refine_ls_abs_structure_Flack   -2.(2)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_obs          .0449
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.5637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1276
_refine_ls_wR_factor_obs         .0971
_reflns_number_observed          1566
_reflns_number_total             1723
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1281.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' 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        641.7(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006524