3,4-Diphenylpyrrole-2,5-dicarboxylic Acid Acetic Acid Disolvate
Prayzner, P.; Ojadi, E. C. A.; Golen, J. A.; Williard, P. G.; Acta Crystallographica Section C 52 (1996) 665–667; doi:10.1107/S0108270195010481

data_2004591
_publ_section_title
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 3,4-Diphenylpyrrole-2,5-dicarboxylic Acid Acetic Acid Disolvate
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              665
_journal_page_last               667
_journal_paper_doi               10.1107/S0108270195010481
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C18 H13 N O4 , 2C2 H4 O2'
_chemical_formula_moiety         'C18 H13 N O4 , 2C2 H4 O2'
_chemical_formula_sum            'C22 H21 N O8'
_chemical_formula_weight         427.4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                87.07(3)
_cell_angle_beta                 82.13(3)
_cell_angle_gamma                88.24(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4630(10)
_cell_length_b                   10.665(2)
_cell_length_c                   15.623(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12
_cell_volume                     1065.0(3)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3667
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        7.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       wedge
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.32
_refine_ls_hydrogen_treatment
'H atoms were refined as a riding model with fixed isotropic U'
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1406
_refine_ls_R_factor_obs          0.0578
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0575
_reflns_number_observed          1406
_reflns_number_total             2778
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            cr1169.cif
_cod_data_source_block           cr1169a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0005F^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) +
0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2004591