Dimethyl{3-[1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxamido]propyl}ammonium chloride methanol solvate
Lu, Liping; Zhu, Miaoli; Li, Jianfeng; Yang, Pin; Acta Crystallographica Section E 59 (2003) o417–o419; doi:10.1107/S1600536803004677

data_2202115
_publ_section_title
;Dimethyl{3-[1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxamido]propyl}ammonium
 chloride methanol solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o417
_journal_page_last               o419
_journal_paper_doi               10.1107/S1600536803004677
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C17 H25 N6 O4 1+, Cl 1-, C H4 O'
_chemical_formula_moiety         'C17 H25 N6 O4 1+, Cl 1-, C H4 O'
_chemical_formula_sum            'C18 H29 Cl N6 O5'
_chemical_formula_weight         444.92
_chemical_name_common            'bis-N-methylpyrrole dipeptides'
_chemical_name_systematic
;
Dimethyl{3-[1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-
carboxamido]propyl}ammonium chloride monomethanol
;
_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                 90.765(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2129(13)
_cell_length_b                   17.801(4)
_cell_length_c                   19.442(4)
_cell_measurement_reflns_used    1027
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      19.56
_cell_measurement_theta_min      2.38
_cell_volume                     2150.0(8)
_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      183(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  '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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.1238
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8201
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0108P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                2335
_reflns_number_total             3529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6217.cif
_cod_data_source_block           I
_cod_original_cell_volume        2150.1(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202115
_cod_database_fobs_code          2202115