A 1:1 Molecular Complex of 1,5-Diphenylbiuret and Phenyl Carbamidonitrile
Yang, Q.-C.; Huang, D.-M.; Chen, H.-Y.; Tang, Y.-Q.; Acta Crystallographica Section C 52 (1996) 470–472; doi:10.1107/S0108270195010900

data_2004546
_publ_contact_author             'Prof.Qingchuan Yang'
_publ_section_title
;
 A 1:1 Molecular Complex of 1,5-Diphenylbiuret and Phenyl
 Carbamidonitrile
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              470
_journal_page_last               472
_journal_paper_doi               10.1107/S0108270195010900
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C14 H13 N3 O2,C8 H7 N3 O1'
_chemical_formula_sum            'C22 H20 N6 O3'
_chemical_formula_weight         416.4
_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_type_scat_source           SHELXTL-Plus
_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    296
_cell_measurement_theta_max      10.88
_cell_measurement_theta_min      7.06
_cell_volume                     1041.2(6)
_computing_cell_refinement
'P3/V Data Collection Program (Siemens, 1989)'
_computing_data_collection
'P3/V Data Collection Program (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00%
_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            3668
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       'block prism'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details None
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_method
' refining an empirical isotropic extinction parameter x'
_refine_ls_goodness_of_fit_obs   2.45
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3133
_refine_ls_R_factor_obs          0.0578
_refine_ls_shift/esd_max         0.033
_refine_ls_structure_factor_coef I
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0637
_reflns_number_observed          3133
_reflns_number_total             3668
_reflns_observed_criterion       F_>_2.0\s(F)
_cod_data_source_file            ta1026.cif
_cod_data_source_block           YANG
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.0002F^2^]' 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^(F)+0.0002F^2^]'.

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               2004546