2,4-Dinitro-<i>trans</i>-cinnamic Acid
Thalladi, V. R.; Sharma, C. V. K.; Desiraju, G. R.; Acta Crystallographica Section C 53 (1997) 227–229; doi:10.1107/S0108270196012310

data_2005910
_publ_section_title
;
 2,4-Dinitro-<i>trans</i>-cinnamic Acid
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              227
_journal_page_last               229
_journal_paper_doi               10.1107/S0108270196012310
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C9 H6 N2 O6'
_chemical_formula_sum            'C9 H6 N2 O6'
_chemical_formula_weight         238.16
_chemical_melting_point          452
_chemical_name_common            '2,4-Dinitrocinnamic acid'
_chemical_name_systematic
;
E-3-(2,4-Dinitrophenyl)-2-propenoic acid
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.12(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.760(9)
_cell_length_b                   7.869(5)
_cell_length_c                   14.040(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     966.4(14)
_computing_cell_refinement       'Nicolet system software'
_computing_data_collection       'Nicolet system software'
_computing_data_reduction        'Nicolet system software'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Nicolet R3m diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1699
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular crystal'
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.124
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.0374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.091
_refine_ls_wR_factor_obs         0.084
_reflns_number_observed          1254
_reflns_number_total             1699
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1250.cif
_cod_data_source_block           24dn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '173 K' was changed to '173' -
the value should be numeric and without a unit
designator.

'_chemical_melting_point' value '452 K' was changed to
'452' - the value should be numeric and without a unit designator.

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.0374P] 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^)+(0.0482P)^2^+0.0374P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005910