4,4'-Dichloro-2,2'-iminodibenzoic Acid
Novoa de Armas, H.; Pomés Hernández, R.; Duque Rodríguez, J.; Toscano, R. A.; Acta Crystallographica Section C 52 (1996) 166–168; doi:10.1107/S0108270195008572

data_2004331
_publ_section_title
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 4,4'-Dichloro-2,2'-iminodibenzoic Acid
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              166
_journal_page_last               168
_journal_paper_doi               10.1107/S0108270195008572
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C14 H9 Cl2 N O4'
_chemical_formula_weight         326.13
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.653(2)
_cell_length_b                   20.225(4)
_cell_length_c                   14.724(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      4
_cell_volume                     2576.8(9)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1241
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.77
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       0.0018(5)
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.68
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1241
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0012F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0747
_reflns_number_observed          1046
_reflns_number_total             1241
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1148.cif
_cod_data_source_block           ab1148a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0012F^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) +
0.0012F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2004331