1,2-Diphenyl-3-benzylguanidine Hydrochloride
Sudha, L.; Subramanian, K.; Senthil Selvan, J.; Steiner, Th.; Koellner, G.; Ramdas, K.; Srinivasan, N.; Acta Crystallographica Section C 53 (1997) 86–88; doi:10.1107/S010827019601195X

data_2005904
_publ_contact_author
;
   Prof. K. Subramanian
   Department of Physics
   College of Engineering
   Anna University
   Madras 600 025
   India
;
_publ_section_title
;
 1,2-Diphenyl-3-benzylguanidine Hydrochloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              86
_journal_page_last               88
_journal_paper_doi               10.1107/S010827019601195X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C20 H20 N3 +, Cl -'
_chemical_formula_sum            'C20 H20 Cl N3'
_chemical_formula_weight         337.84
_chemical_name_systematic
;
 1,2-diphenyl-3-benzyl-guanidine hydrochloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                86.45(2)
_cell_angle_beta                 80.28(2)
_cell_angle_gamma                77.45(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9656(11)
_cell_length_b                   9.7996(10)
_cell_length_c                   12.036(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      8.1
_cell_volume                     903.6(2)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius Turbo-CAD4'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54176
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3326
_diffrn_reflns_theta_max         59.86
_diffrn_reflns_theta_min         3.73
_diffrn_standards_decay_%        5.7
_diffrn_standards_interval_time  30
_diffrn_standards_number         25
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prisma
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.180
_refine_ls_extinction_coef       0.064(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_obs          0.0353
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.2788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0929
_refine_ls_wR_factor_obs         0.0922
_reflns_number_observed          2498
_reflns_number_total             2661
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1114.cif
_cod_data_source_block           TA1114
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.2788P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.2788P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        903.7(2)
_cod_database_code               2005904