#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/36/2003633.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2003633 loop_ _publ_author_name 'Yang, Q.-C.' 'Huang, D.-M.' 'Chen, H.-Y.' 'Tang, Y.-Q.' _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 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 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 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C(2) C(1) C(6) 119.9(2) yes C(6) C(1) N(7) 122.5(2) yes C(1) C(2) H(2) 117.9(14) no C(2) C(3) C(4) 120.1(2) yes C(4) C(3) H(3) 121.7(14) no C(3) C(4) H(4) 117.3(14) no C(4) C(5) C(6) 120.7(2) yes C(6) C(5) H(5) 117.4(12) no C(1) C(6) H(6) 119.2(13) no C(1) N(7) C(8) 126.6(2) yes C(8) N(7) H(7) 118.6(15) no N(7) C(8) N(10) 113.4(2) yes C(8) N(10) C(11) 120.7(2) yes C(11) N(10) H(10) 116.6(16) no C(2) C(1) N(7) 117.6(2) yes C(1) C(2) C(3) 120.1(2) yes C(3) C(2) H(2) 122.0(14) no C(2) C(3) H(3) 118.2(14) no C(3) C(4) C(5) 119.8(2) yes C(5) C(4) H(4) 122.9(15) no C(4) C(5) H(5) 121.9(12) no C(1) C(6) C(5) 119.3(2) yes C(5) C(6) H(6) 121.5(13) no C(1) N(7) H(7) 113.9(15) no N(7) C(8) O(9) 126.4(2) yes O(9) C(8) N(10) 120.2(2) yes C(8) N(10) H(10) 122.5(16) no N(10) C(11) N(12) 178.7(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C(1) C(2) 1.386(3) yes C(1) N(7) 1.425(3) yes C(2) H(2) 0.93(3) no C(3) H(3) 0.97(2) no C(4) H(4) 0.96(3) no C(5) H(5) 1.01(3) no N(7) C(8) 1.339(3) yes C(8) O(9) 1.219(2) yes N(10) C(11) 1.335(3) yes C(11) N(12) 1.139(3) yes C(1) C(6) 1.381(3) yes C(2) C(3) 1.383(3) yes C(3) C(4) 1.373(4) yes C(4) C(5) 1.378(3) yes C(5) C(6) 1.386(3) yes C(6) H(6) 0.96(2) no N(7) H(7) 0.86(3) no C(8) N(10) 1.392(3) yes N(10) H(10) 0.85(3) no