<i>N</i>-Benzoyl-<i>N</i>',<i>N</i>''-diphenylguanidinium chloride
Murtaza, Ghulam; Said, Muhammad; Khawar Rauf, M.; Masahiro, Ebihara; Badshah, Amin; Acta Crystallographica Section E 64 (2008) o333–o333; doi:10.1107/S1600536807065166

data_2217028
_publ_section_title
;
 <i>N</i>-Benzoyl-<i>N</i>',<i>N</i>''-diphenylguanidinium chloride
;
_journal_coeditor_code           EZ2109
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o333
_journal_page_last               o333
_journal_paper_doi               10.1107/S1600536807065166
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H18 N3 O +, Cl -'
_chemical_formula_moiety         'C20 H18 N3 O +, Cl -'
_chemical_formula_sum            'C20 H18 Cl N3 O'
_chemical_formula_weight         351.82
_chemical_name_systematic
;
<i>N</i>-Benzoyl-<i>N</i>',<i>N</i>''-diphenylguanidinium chloride
;
_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                70.193(10)
_cell_angle_beta                 88.612(19)
_cell_angle_gamma                84.524(18)
_cell_formula_units_Z            2
_cell_length_a                   8.586(4)
_cell_length_b                   10.254(5)
_cell_length_c                   10.966(6)
_cell_measurement_reflns_used    2693
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     904.2(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2001)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation & Rigaku, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and teXsan'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7197
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0563P)^2^+0.2415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                3534
_reflns_number_total             4050
_reflns_threshold_expression     ' I>2\s(I)'
_cod_data_source_file            ez2109.cif
_cod_data_source_block           I
_cod_database_code               2217028
_cod_database_fobs_code          2217028