3,5-Dimethoxybenzoic acid and the second polymorph of the 2:1 adduct of 3,5-dinitrobenzoic acid with ethylenediamine
Lynch, D.E.; Smith, G.; Byriel, K.A.; Kennard, C.H.L.; Acta Crystallographica Section C 50 (1994) 1259–1262; doi:10.1107/S0108270193012259

data_2009967
_publ_section_title
;
 3,5-Dimethoxybenzoic acid and the second polymorph of the 2:1 adduct
 of 3,5-dinitrobenzoic acid with ethylenediamine
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1259
_journal_page_last               1262
_journal_paper_doi               10.1107/S0108270193012259
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C9 H10 O4'
_chemical_formula_sum            'C9 H10 O4'
_chemical_formula_weight         182.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELXS86 (Sheldrick, 1985)'
_cell_angle_alpha                90.
_cell_angle_beta                 104.42(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.879(4)
_cell_length_b                   4.9238(3)
_cell_length_c                   16.388(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     850.2(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1777
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.11
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.16
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1122
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = [\s^2^(F~o~) + 5.20 x 10^-4^(F~o~)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          1122
_reflns_number_total             1492
_reflns_observed_criterion       I>2.5\s(I~o~)
_cod_data_source_file            hl1043.cif
_cod_data_source_block           hl1043_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F~o~) + 5.20 x
10^-4^(F~o~)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~) + 5.20 x 10^-4^(F~o~)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        850.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009967