Structure of the photostable form of <i>p</i>-nitrocinnamic acid
Kageyama, Y.; Iwamoto, T.; Haisa, M.; Kashino, S.; Acta Crystallographica Section C 49 (1993) 833–834; doi:10.1107/S0108270192010886

data_2001832
_publ_section_title
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 Structure of the photostable form of <i>p</i>-nitrocinnamic acid
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              833
_journal_page_last               834
_journal_paper_doi               10.1107/S0108270192010886
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H7 N O4'
_chemical_formula_weight         193.16
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.57(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.729(5)
_cell_length_b                   5.0311(7)
_cell_length_c                   6.1050(10)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     839.8(2)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  '0.011 for 138 hk0 refs'
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1548
_diffrn_reflns_theta_max         62.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 57
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.06
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      1.50
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.3
_refine_ls_goodness_of_fit_obs   2.91
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1284
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.23
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s(F~o~)^2^-0.4488|F~o~|+0.0228|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1284
_reflns_number_total             1329
_reflns_observed_criterion       F~o~>1\s(F~o~)
_cod_data_source_file            oh1006.cif
_cod_data_source_block           oh1006_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s(F~o~)^2^-0.4488|F~o~|+0.0228|F~o~|^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w =
1/[\s(F~o~)^2^-0.4488|F~o~|+0.0228|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        839.9(3)
_cod_database_code               2001832