#------------------------------------------------------------------------------ #$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $ #$Revision: 202017 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/20/31/7203102.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7203102 loop_ _publ_author_name 'Goswami, Shyamaprosad' 'Jana, Subrata' 'Hazra, Anita' 'Fun, Hoong-Kun' 'Anjum, Shazia' Atta-ur-Rahman _publ_section_title ; Recognition of creatinine by weak aromatic acids in solid phase along with their supramolecular network ; _journal_issue 9 _journal_name_full CrystEngComm _journal_page_first 712 _journal_page_last 718 _journal_paper_doi 10.1039/b609202k _journal_volume 8 _journal_year 2006 _chemical_formula_sum 'C4 H11 N3 O3' _chemical_formula_weight 149.16 _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 108.948(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.1682(19) _cell_length_b 5.0450(8) _cell_length_c 12.494(2) _cell_measurement_temperature 273(2) _cell_volume 725.4(2) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 273(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _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 0.0196 _diffrn_reflns_av_sigmaI/netI 0.0216 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 3368 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 1.77 _exptl_absorpt_coefficient_mu 0.115 _exptl_crystal_density_diffrn 1.366 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 320 _refine_diff_density_max 0.222 _refine_diff_density_min -0.214 _refine_diff_density_rms 0.044 _refine_ls_extinction_coef 0.122(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 136 _refine_ls_number_reflns 1263 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.068 _refine_ls_R_factor_all 0.0386 _refine_ls_R_factor_gt 0.0375 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.0903P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1081 _refine_ls_wR_factor_ref 0.1102 _reflns_number_gt 1188 _reflns_number_total 1263 _reflns_threshold_expression >2sigma(I) _cod_data_source_file 612395.txt _cod_data_source_block fun8m _cod_database_code 7203102 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.74351(8) 0.10421(19) 0.37531(8) 0.0502(3) Uani 1 1 d . . . O2 O 0.90164(8) -0.0292(2) 0.34801(8) 0.0484(3) Uani 1 1 d . . . O1W O 0.51489(10) 0.1396(2) 0.30998(12) 0.0648(4) Uani 1 1 d . . . H1W1 H 0.588(2) 0.123(4) 0.3427(18) 0.079(6) Uiso 1 1 d . . . H2W1 H 0.504(2) 0.292(5) 0.273(2) 0.095(7) Uiso 1 1 d . . . N1 N 0.77413(9) -0.2159(2) 0.56429(8) 0.0376(3) Uani 1 1 d . . . N2 N 0.88060(10) 0.1305(2) 0.67144(10) 0.0439(3) Uani 1 1 d . . . H1N2 H 0.8875(14) 0.255(4) 0.7223(14) 0.051(4) Uiso 1 1 d . . . H2N2 H 0.9398(15) 0.102(3) 0.6485(13) 0.052(4) Uiso 1 1 d . . . N3 N 0.71087(10) 0.0275(2) 0.69202(10) 0.0435(3) Uani 1 1 d . . . H2N3 H 0.6434(17) -0.053(3) 0.6725(14) 0.054(4) Uiso 1 1 d . . . H1N3 H 0.7247(14) 0.147(3) 0.7463(14) 0.050(4) Uiso 1 1 d . . . C1 C 0.82950(9) -0.0383(2) 0.39813(9) 0.0350(3) Uani 1 1 d . . . C2 C 0.84968(11) -0.2425(2) 0.49583(10) 0.0378(4) Uani 1 1 d . . . H2A H 0.8353(12) -0.418(3) 0.4586(12) 0.043(4) Uiso 1 1 d . . . H2B H 0.9262(13) -0.230(3) 0.5435(12) 0.043(3) Uiso 1 1 d . . . C3 C 0.78893(10) -0.0209(2) 0.64229(9) 0.0351(3) Uani 1 1 d . . . C4 C 0.66908(14) -0.3667(3) 0.52830(15) 0.0524(4) Uani 1 1 d . . . H4C H 0.6083(17) -0.261(4) 0.4859(15) 0.070(5) Uiso 1 1 d . . . H4B H 0.6757(19) -0.507(5) 0.4805(19) 0.092(7) Uiso 1 1 d . . . H4A H 0.6546(18) -0.438(4) 0.5966(18) 0.079(5) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0377(5) 0.0581(6) 0.0604(6) 0.0176(4) 0.0236(4) 0.0126(4) O2 0.0353(5) 0.0659(6) 0.0500(6) 0.0070(4) 0.0224(4) 0.0041(4) O1W 0.0350(6) 0.0644(8) 0.0948(9) 0.0069(6) 0.0206(6) -0.0063(5) N1 0.0382(6) 0.0393(6) 0.0389(5) -0.0008(4) 0.0174(4) -0.0024(4) N2 0.0338(6) 0.0512(7) 0.0511(7) -0.0115(5) 0.0197(5) -0.0037(5) N3 0.0353(6) 0.0514(7) 0.0493(6) -0.0093(5) 0.0214(5) -0.0047(5) C1 0.0288(6) 0.0410(6) 0.0362(6) -0.0026(5) 0.0121(5) -0.0019(5) C2 0.0365(7) 0.0400(7) 0.0392(6) -0.0014(5) 0.0154(5) 0.0052(5) C3 0.0329(6) 0.0384(6) 0.0357(6) 0.0042(4) 0.0136(5) 0.0025(4) C4 0.0504(8) 0.0497(8) 0.0620(9) -0.0094(7) 0.0250(7) -0.0124(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3 N1 C4 120.61(11) . . ? C3 N1 C2 121.97(10) . . ? C4 N1 C2 116.01(11) . . ? O1 C1 O2 123.71(11) . . ? O1 C1 C2 118.50(10) . . ? O2 C1 C2 117.80(10) . . ? N1 C2 C1 115.64(9) . . ? N2 C3 N3 116.31(12) . . ? N2 C3 N1 121.91(11) . . ? N3 C3 N1 121.78(11) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.2246(15) . ? O2 C1 1.2337(14) . ? N1 C3 1.3552(16) . ? N1 C4 1.4288(17) . ? N1 C2 1.4509(15) . ? N2 C3 1.3023(17) . ? N3 C3 1.3158(15) . ? C1 C2 1.5547(17) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 72365