#------------------------------------------------------------------------------ #$Date: 2016-09-30 13:16:14 +0300 (Fri, 30 Sep 2016) $ #$Revision: 186852 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/42/1544226.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_1544226 loop_ _publ_author_name 'Olejniczak, Anna' 'Ostrowska, Kinga' 'Katrusiak, Andrzej' _publ_contact_author_address ;Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznan Poland ; _publ_contact_author_email katran@amu.edu.pl _publ_contact_author_fax +48(61)8658008 _publ_contact_author_name 'Andrzej Katrusiak' _publ_contact_author_phone +48(61)8291443 _publ_section_title ; H-Bond Breaking in High-Pressure Urea ; _journal_issue 35 _journal_name_full 'The Journal of Physical Chemistry C' _journal_page_first 15761 _journal_paper_doi 10.1021/jp904942c _journal_volume 113 _journal_year 2009 _chemical_formula_moiety 'C H4 N2 O' _chemical_formula_sum 'C H4 N2 O' _chemical_formula_weight 60.06 _chemical_melting_point 405 _chemical_name_common urea _chemical_name_systematic ; urea ; _space_group_IT_number 18 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _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 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 3.414(3) _cell_length_b 7.360(8) _cell_length_c 4.606(10) _cell_measurement_pressure 3100000 _cell_measurement_reflns_used 95 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 26.59 _cell_measurement_theta_min 5.54 _cell_volume 115.7(3) _computing_cell_refinement 'CrysAlis (Oxford Diffraction, 2002)' _computing_data_collection 'CrysAlis (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis (Oxford Diffraction, 2002)' _computing_molecular_graphics ;X-Seed (Barbour, 2001) and POV-Ray (Persistence of Vision, 2004) ; _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean 16.4 _diffrn_measured_fraction_theta_full 0.419 _diffrn_measured_fraction_theta_max 0.419 _diffrn_measurement_device_type 'Kuma KM4CCD \k geometry' _diffrn_measurement_method ;HP omega scans - for more details see: A. Budzianowski, A. Katrusiak in High-Pressure Crystallography (Eds.: A. Katrusiak, P. F. McMillan), Dordrecht: Kluwer Acad. Publ., 2004 pp.157-168 ; _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 0.1123 _diffrn_reflns_av_sigmaI/netI 0.0705 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 2 _diffrn_reflns_limit_l_min -2 _diffrn_reflns_number 327 _diffrn_reflns_theta_full 26.59 _diffrn_reflns_theta_max 26.59 _diffrn_reflns_theta_min 5.54 _exptl_absorpt_coefficient_mu 0.148 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_correction_T_min 0.69 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details ; Katrusiak, A. (2003). REDSHABS - Program for correcting reflections intensities for DAC absorption, gasket shadowing and sample crystal absorption. Adam Mickiewicz University, Pozna\'n. Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.723 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 64 _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.206 _refine_diff_density_min -0.196 _refine_diff_density_rms 0.059 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 7(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.217 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 20 _refine_ls_number_reflns 95 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.217 _refine_ls_R_factor_all 0.0573 _refine_ls_R_factor_gt 0.0332 _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^)+(0.0244P)^2^+0.0087P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0661 _refine_ls_wR_factor_ref 0.0839 _reflns_number_gt 69 _reflns_number_total 95 _reflns_threshold_expression >2sigma(I) _cod_data_source_file urea.cif _cod_data_source_block urea_310 _cod_database_code 1544226 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 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 C1 C 0.0000 0.5000 0.870(4) 0.023(8) Uani 1 2 d S . . O1 O 0.0000 0.5000 1.136(3) 0.046(6) Uani 1 2 d S . . N1 N 0.1270(9) 0.6429(4) 0.7181(19) 0.044(2) Uani 1 1 d . . . H1A H 0.2115 0.7379 0.8070 0.053 Uiso 1 1 calc R . . H1B H 0.1244 0.6399 0.5315 0.053 Uiso 1 1 calc R . . 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 C1 0.023(3) 0.032(5) 0.01(2) 0.000 0.000 0.007(3) O1 0.053(3) 0.036(3) 0.05(2) 0.000 0.000 0.001(2) N1 0.0442(19) 0.0171(18) 0.071(8) 0.007(3) -0.003(3) -0.0087(18) 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 O1 C1 N1 121.6(6) . 2_565 O1 C1 N1 121.6(6) . . N1 C1 N1 116.8(12) 2_565 . C1 N1 H1A 120.0 . . C1 N1 H1B 120.0 . . H1A N1 H1B 120.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 O1 1.225(13) . C1 N1 1.336(9) 2_565 C1 N1 1.336(9) . N1 H1A 0.8600 . N1 H1B 0.8600 .