Ladders in the supramolecular structure of 1-(4-bromophenyl)-3-[2-(2-hydroxyethyl)amino-5-nitroanilino]-1-propanone dimethylformamide solvate
Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Insuasty, Braulio; Caldas, Yupanqui; Acta Crystallographica Section E 59 (2003) o296–o298; doi:10.1107/S1600536803002538

data_2202058
_publ_section_title
;
 Ladders in the supramolecular structure of
 1-(4-bromophenyl)-3-[2-(2-hydroxyethyl)amino-5-nitroanilino]-1-propanone
 dimethylformamide solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o296
_journal_page_last               o298
_journal_paper_doi               10.1107/S1600536803002538
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C17 H18 Br N3 O4, C3 H7 N O'
_chemical_formula_moiety         'C17 H18 Br N3 O4, C3 H7 N O'
_chemical_formula_sum            'C20 H25 Br N4 O5'
_chemical_formula_weight         481.35
_chemical_melting_point          434
_chemical_name_systematic
;
1-(4-bromophenyl)-3-[2-(2-hydroxyethyl)amino-5-nitroanilino]-1-propanone
;
_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
_cell_angle_alpha                77.646(2)
_cell_angle_beta                 72.743(2)
_cell_angle_gamma                62.7565(12)
_cell_formula_units_Z            2
_cell_length_a                   10.5267(2)
_cell_length_b                   10.7688(3)
_cell_length_c                   10.9397(3)
_cell_measurement_reflns_used    4648
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.03
_cell_volume                     1048.45(5)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2002)'
_computing_publication_material
'SHELXL97 and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13949
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.7369P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                3927
_reflns_number_total             4648
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6199.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_database_code               2202058
_cod_database_fobs_code          2202058