3,3'-(1,3,5,7-Tetraoxo-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)dipropanoic acid <i>N</i>,<i>N</i>-dimethylformamide disolvate
Ling, Chun-Sheng; Wang, Xu; Liu, Yun; Wu, Qiang; Acta Crystallographica Section E 65 (2009) o2975–; doi:10.1107/S1600536809045437

data_2224231
_publ_section_title
;3,3'-(1,3,5,7-Tetraoxo-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)dipropanoic
 acid <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_coeditor_code           HB5179
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2975
_journal_paper_doi               10.1107/S1600536809045437
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H12 N2 O8, 2C3 H7 N O'
_chemical_formula_moiety         'C16 H12 N2 O8, 2(C3 H7 N O)'
_chemical_formula_sum            'C22 H26 N4 O10'
_chemical_formula_weight         506.47
_chemical_name_systematic
;
3,3'-(1,3,5,7-Tetraoxo-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-
pyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)dipropanoic acid
<i>N</i>,<i>N</i>-dimethylformamide solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.774(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.542(8)
_cell_length_b                   8.611(6)
_cell_length_c                   12.902(9)
_cell_measurement_reflns_used    2660
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.97
_cell_volume                     1221.4(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12363
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2386
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.5597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                1745
_reflns_number_total             2386
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5179.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1221.3(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224231
_cod_database_fobs_code          2224231