1-Methyl-<i>N</i>-(2-{[(1-methyl-4-nitro-1<i>H</i>-pyrrol-2-yl)carbonyl]amino}ethyl)-4-nitro-1<i>H</i>-pyrrole-2-carboxamide dimethylformamide disolvate
Lu, Li-Ping; Zhu, Miao-Li; Yang, Pin; Acta Crystallographica Section E 60 (2004) o35–o36; doi:10.1107/S1600536803026291

data_2203099
_publ_section_title
;1-Methyl-<i>N</i>-(2-{[(1-methyl-4-nitro-1<i>H</i>-pyrrol-2-yl)carbonyl]amino}ethyl)-4-nitro-1<i>H</i>-pyrrole-2-carboxamide
 dimethylformamide disolvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o35
_journal_page_last               o36
_journal_paper_doi               10.1107/S1600536803026291
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C14 H16 N6 O6 , 2C3 H7 N O'
_chemical_formula_moiety         'C14 H16 N6 O6 , 2C3 H7 N O'
_chemical_formula_sum            'C20 H30 N8 O8'
_chemical_formula_weight         510.52
_chemical_name_systematic
;
1-Methyl-N-(2-{[(1-methyl-4-nitro-1H-pyrrol-2-yl)carbonyl]amino}ethyl)-
4-nitro-1H-pyrrole-2-carboxamide 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           SHELXL97
_cell_angle_alpha                76.577(8)
_cell_angle_beta                 89.075(8)
_cell_angle_gamma                71.959(7)
_cell_formula_units_Z            1
_cell_length_a                   6.898(4)
_cell_length_b                   8.904(6)
_cell_length_c                   11.139(7)
_cell_measurement_reflns_used    1169
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.47
_cell_volume                     631.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 27.30
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_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  0.087
_diffrn_reflns_av_sigmaI/netI    0.085
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2974
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.118
_refine_ls_R_factor_gt           0.097
_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^)+(0.0766P)^2^+0.6828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.212
_refine_ls_wR_factor_ref         0.222
_reflns_number_gt                1671
_reflns_number_total             2115
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6190.cif
_cod_data_source_block           I
_cod_database_code               2203099
_cod_database_fobs_code          2203099