<i>N</i>-(4-Chlorophenyl)-<i>N</i>-(4,5-dihydro-1<i>H</i>-imidazol-2-yl)amine formamide solvate
Sema Öztürk Yıldırım; Mehmet Akkurt; Süleyman Servi; Memet Şekerci; Frank W. Heinemann; Acta Crystallographica Section E 63 (2007) o2130–o2132; doi:10.1107/S1600536807014936

data_2213417
_publ_section_title
;<i>N</i>-(4-Chlorophenyl)-<i>N</i>-(4,5-dihydro-1<i>H</i>-imidazol-2-yl)amine
 formamide solvate
;
_journal_coeditor_code           IM2008
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2130
_journal_page_last               o2132
_journal_paper_doi               10.1107/S1600536807014936
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H10 Cl N3, C H3 N O'
_chemical_formula_moiety         'C9 H10 Cl N3, C H3 N O'
_chemical_formula_sum            'C10 H13 Cl N4 O'
_chemical_formula_weight         240.69
_chemical_name_systematic
;
N-(4-Chlorophenyl)-N-(4,5-dihydro-1H-imidazol-2-yl)amine formamide 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
_cell_angle_alpha                90
_cell_angle_beta                 105.789(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5840(5)
_cell_length_b                   13.2740(4)
_cell_length_c                   9.9080(7)
_cell_measurement_reflns_used    204
_cell_measurement_temperature    150
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_volume                     1086.36(11)
_computing_cell_refinement       'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'SADABS (Sheldrick, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15967
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         3.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0631P)^2^+0.4854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                2034
_reflns_number_total             2655
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2008.cif
_cod_data_source_block           I
_cod_original_cell_volume        1086.40(10)
_cod_original_sg_symbol_Hall     '-P 2 y b c'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213417
_cod_database_fobs_code          2213417