data_2003633
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume    	C51
_journal_page_first    	1412
_journal_page_last    	1414
_publ_section_title    	
;
Phenyl Carbamidonitrile
;
_chemical_formula_sum    	'C8 H7 N3 O1'
_chemical_formula_weight    	161.2
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,y,1/2-z'
    'x,1/2-y,1/2+z'
    '1/2-x,1/2+y,z'
    '-x,-y,-z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P b c a'
_cell_length_a    	11.528(3)
_cell_length_b    	9.166(1)
_cell_length_c    	14.655(2)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	1548.6(5)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.383
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	7.06
_cell_measurement_theta_max    	10.88
_exptl_absorpt_coefficient_mu    	0.091
_cell_measurement_temperature    	296
_exptl_crystal_description    	'needle-like prism'
_exptl_crystal_size_max    	0.75
_exptl_crystal_size_mid    	0.25
_exptl_crystal_size_min    	0.15
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Siemens R3m/V'
_diffrn_measurement_method    	'\w'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	3006
_reflns_number_total    	1529
_reflns_number_observed    	1038
_reflns_observed_criterion    	F>4\s(F)
_diffrn_reflns_av_R_equivalents    	0.024
_diffrn_reflns_theta_max    	26.0
_diffrn_reflns_limit_h_min    	-14
_diffrn_reflns_limit_h_max    	0
_diffrn_reflns_limit_k_min    	-11
_diffrn_reflns_limit_k_max    	0
_diffrn_reflns_limit_l_min    	-18
_diffrn_reflns_limit_l_max    	18
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	100
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	2.5
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0436
_refine_ls_wR_factor_obs    	0.0455
_refine_ls_goodness_of_fit_obs    	1.51
_refine_ls_number_reflns    	1038
_refine_ls_number_parameters    	130
_refine_ls_hydrogen_treatment    	'refxyz'
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F) + 0.0002F^2^]'
_refine_ls_shift/esd_max    	0.108
_refine_diff_density_max    	0.16
_refine_diff_density_min    	-0.20
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    C(1) .9644(2) .3728(2) .3632(2) .040(1)
    C(2) 1.0584(2) .4566(2) .3903(2) .050(1)
    C(3) 1.1701(2) .4051(3) .3778(2) .056(1)
    C(4) 1.1881(2) .2710(3) .3384(2) .059(1)
    C(5) 1.0947(2) .1897(3) .3092(2) .058(1)
    C(6) .9824(2) .2408(3) .3201(2) .047(1)
    N(7) .8513(1) .4298(2) .3801(1) .047(1)
    C(8) .7548(2) .3526(2) .3965(1) .040(1)
    O(9) .7458(1) .2201(1) .3949(1) .049(1)
    N(10) .6589(1) .4391(2) .4165(2) .051(1)
    C(11) .5546(2) .3789(2) .4293(2) .048(1)
    N(12) .4648(2) .3302(2) .4403(2) .065(1)
    H(2) 1.0436(20) .5463(27) .4170(18) .080
    H(3) 1.2343(20) .4671(25) .3966(17) .080
    H(4) 1.2671(22) .2377(26) .3334(17) .080
    H(5) 1.1047(19) .0901(28) .2803(17) .080
    H(6) .9164(19) .1854(25) .2993(17) .080
    H(7) .8498(20) .5227(29) .3887(18) .080
    H(10) .6619(20) .5316(28) .4170(18) .080