Intermolecular hydrogen bonding of the two independent molecules of <i>N</i>-3,5-dinitrobenzoyl-<small>L</small>-leucine
Gallagher, John F.; Kenny, Peter T. M.; O`Donohoe, Michael; Acta Crystallographica Section C 56 (2000) e157–e158; doi:10.1107/S0108270100003486

data_2010852
_publ_section_title
;
 Intermolecular hydrogen bonding of the two independent molecules of
 <i>N</i>-3,5-dinitrobenzoyl-<small>L</small>-leucine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e157
_journal_page_last               e158
_journal_paper_doi               10.1107/S0108270100003486
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H15 N3 O7'
_chemical_formula_sum            'C13 H15 N3 O7'
_chemical_formula_weight         325.28
_chemical_melting_point          452
_chemical_name_common            N-3,5-dinitrobenzoyl-L-leucine
_chemical_name_systematic
;
3,5-dinitro-N`-[(1R)-1,3-dimethylbutyl]benzamide
;
_space_group_IT_number           1
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_cell_angle_beta                 102.416(7)
_cell_angle_gamma                90.250(8)
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_cell_length_b                   10.6400(17)
_cell_length_c                   12.9556(14)
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_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      9.3
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_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_publication_material  'NRCVAX96, SHELXL97 and PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
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_diffrn_reflns_av_R_equivalents  .00
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_diffrn_standards_decay_%        <1
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_exptl_absorpt_coefficient_mu    .121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
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_refine_ls_abs_structure_details 'Flack (1983)'
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_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0242P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            qa0236.cif
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_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0242P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0242P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        734.44(15)
_cod_database_code               2010852
_cod_database_fobs_code          2010852