Phenyl Carbamidonitrile
Yang, Q.-C.; Huang, D.-M.; Chen, H.-Y.; Tang, Y.-Q.; Acta Crystallographica Section C 51 (1995) 1412–1414; doi:10.1107/S0108270194014290

data_2003633
_publ_section_title
;
 Phenyl Carbamidonitrile
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1412
_journal_page_last               1414
_journal_paper_doi               10.1107/S0108270194014290
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H7 N3 O'
_chemical_formula_weight         161.2
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.528(3)
_cell_length_b                   9.166(1)
_cell_length_c                   14.655(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      10.88
_cell_measurement_theta_min      7.06
_cell_volume                     1548.5(5)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3006
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       'needle-like prism'
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.51
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1038
_refine_ls_R_factor_obs          0.0436
_refine_ls_shift/esd_max         0.108
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0455
_reflns_number_observed          1038
_reflns_number_total             1529
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            as1148.cif
_cod_data_source_block           as1148a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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        1548.6(5)
_cod_original_formula_sum        'C8 H7 N3 O1'
_cod_database_code               2003633