(<i>E</i>)-5,5'-(Diazene-1,2-diyl)diisophthalic acid <i>N</i>,<i>N</i>-dimethylformamide disolvate
Zhang, Li; Qu, Zhi-Rong; Acta Crystallographica Section E 64 (2008) o2202–; doi:10.1107/S1600536808032819

data_2219977
_publ_section_title
;
 (<i>E</i>)-5,5'-(Diazene-1,2-diyl)diisophthalic acid
 <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_coeditor_code           RZ2248
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2202
_journal_paper_doi               10.1107/S1600536808032819
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H10 N2 O8, 2C3 H7 N O'
_chemical_formula_moiety         'C16 H10 N2 O8, 2(C3 H7 N O)'
_chemical_formula_sum            'C22 H24 N4 O10'
_chemical_formula_weight         504.45
_chemical_name_common            '(E)-5,5'-(dizene-1,2-diyl)diisophthalic acid'
_chemical_name_systematic
;
(E)-5,5'-(Diazene-1,2-diyl)diisophthalic acid N,N-dimethylformamide disolvate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.94(4)
_cell_angle_beta                 85.30(4)
_cell_angle_gamma                81.72(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2926(13)
_cell_length_b                   7.2114(13)
_cell_length_c                   13.653(4)
_cell_measurement_reflns_used    1381
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4179
_cell_measurement_theta_min      2.8859
_cell_volume                     604.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5593
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.89
_diffrn_standards_interval_count 2748
_diffrn_standards_number         2748
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0869P)^2^+0.0094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                1607
_reflns_number_total             2363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2248.cif
_cod_data_source_block           I
_cod_database_code               2219977
_cod_database_fobs_code          2219977