Bis(phenyl)-1-carbamoylguanidinium <i>N</i>-Phenylcarbamidonitrilate. Revision of an Earlier Proposal
Frank H. Herbstein; Moshe Kapon; Quin-Chuang Yang; Acta Crystallographica Section C 53 (1997) 922–925; doi:10.1107/S0108270197003259

data_2006298
_publ_contact_author
;
            Frank H. Herbstein
            Department of Chemistry, Technion-Israel Institute of Technology,
            Haifa, Israel 32000
;
_publ_section_title
;
 Bis(phenyl)-1-carbamoylguanidinium <i>N</i>-Phenylcarbamidonitrilate.
 Revision of an Earlier Proposal
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              922
_journal_page_last               925
_journal_paper_doi               10.1107/S0108270197003259
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C14 H15 N4 O1 1+, C8 H6 N3 O1 1-'
_chemical_formula_sum            'C22 H21 N7 O2'
_chemical_formula_weight         415.46
_chemical_melting_point          .439E-305
_chemical_name_systematic
;
bis(phenyl)-1-carbamoylguanidinium phenylcarbamidonitrilate
;
_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                107.63(2)
_cell_angle_beta                 94.57(2)
_cell_angle_gamma                107.12(2)
_cell_formula_units_Z            2
_cell_length_a                   7.638(2)
_cell_length_b                   10.603(3)
_cell_length_c                   14.364(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.88
_cell_measurement_theta_min      7.06
_cell_volume                     1041.2(6)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3667
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       'block prism'
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       0.031(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_obs          .0389
_refine_ls_shift/esd_max         0.045
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.1790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1007
_refine_ls_wR_factor_obs         .0920
_reflns_number_observed          2971
_reflns_number_total             3667
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1255.cif
_cod_data_source_block           guanid
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.1790P] 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^)+(0.0476P)^2^+0.1790P] 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        1041.2(5)
_cod_database_code               2006298