Anthranilic Acid–Picric Acid (2/1) Complex
In, Yasuko; Nagata, Hiroomi; Doi, Mitsunobu; Ishida, Toshimasa; Wakahara, Akio; Acta Crystallographica Section C 53 (1997) 646–648; doi:10.1107/S0108270196011262

data_2006163
_publ_section_title
;
 Anthranilic Acid--Picric Acid (2/1) Complex
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              646
_journal_page_last               648
_journal_paper_doi               10.1107/S0108270196011262
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '2C7 H7 N O2, C6 H3 N3 O7'
_chemical_formula_moiety         'C20 H17 N5 O11'
_chemical_formula_sum            'C20 H17 N5 O11'
_chemical_formula_weight         503.81
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 96.38(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.356(2)
_cell_length_b                   15.350(3)
_cell_length_c                   13.394(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      23
_cell_volume                     2116.0(8)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2342
_diffrn_reflns_theta_max         65.1
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.14
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.580(2)
_exptl_crystal_density_meas      1.579
_exptl_crystal_density_method    'flotation in a CCl~4~/C~6~H~6~ mixture'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.7187
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     323
_refine_ls_number_reflns         1454
_refine_ls_R_factor_obs          .059
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001291F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .067
_reflns_number_observed          1454
_reflns_number_total             1808
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ta1106.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.001291F^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^2^(F) +
0.001291F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2006163