data_adipamide _database_code_CSD 177914 #============================================================================== _journal_coden_Cambridge 182 loop_ _publ_author_name _publ_author_address 'Tremayne, Maryjane' ; School of Chemical Sciences University of Birmingham Edgbaston Birmingham, B15 2TT UK ; 'Seaton, Colin C.' ; School of Chemical Sciences University of Birmingham Edgbaston Birmingham, B15 2TT UK ; _publ_requested_journal 'Chemical Communications' _publ_contact_author_name 'Dr Maryjane Tremayne' _publ_contact_author_address ; School of Chemical Sciences University of Birmingham Edgbaston Birmingham B15 2TT UNITED KINGDOM ; _publ_contact_author_phone '0121 414 3201' _publ_contact_author_fax ? _publ_contact_author_email m.tremayne@bham.ac.uk _publ_section_title ; Differential Evolution: Crystal Structure determination of a new polymorph of adipamide from powder diffraction data ; #============================================================================== _chemical_name_systematic ; 1,6-hexanediamide ; _chemical_name_common ? _chemical_formula_moiety 'C6 H12 N2 O2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C6 H12 N2 O2' _chemical_formula_weight 144.16 _chemical_melting_point ? _chemical_compound_source 'Aldrich' loop_ _atom_type_symbol _atom_type_description _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 60.0 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 8.0 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 4.0 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 100.0 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #============================================================================== _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.1097(2) _cell_length_b 5.5722(2) _cell_length_c 7.0473(3) _cell_angle_alpha 69.575(1) _cell_angle_beta 87.120(3) _cell_angle_gamma 75.465(3) _cell_volume 181.87(2) _cell_formula_units_Z 1 _cell_measurement_temperature 273 _cell_special_details ? _pd_spec_size_axial 30 _pd_spec_size_equat 0.5 _pd_spec_size_thick ? _pd_spec_mounting 'disc' _pd_spec_mount_mode transmission _pd_spec_shape plate _pd_char_particle_morphology ? _pd_char_colour 'white' _pd_prep_conditions ? _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_crystal_density_diffrn ? _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================== _exptl_special_details ; ? ; _pd_instr_location ; School of Chemical Sciences, University of Birmingham, Edgbaston, Birmingham, B15 2TT ; _diffrn_ambient_temperature 273 _diffrn_radiation_polarisn_ratio 0.55 _diffrn_radiation_wavelength 1.54056 _diffrn_radiation_type 'laboratory' _diffrn_radiation_source 'sealed X-ray tube' _diffrn_radiation_monochromator 'Ge' _diffrn_measurement_device 'position sensitive detector' _diffrn_measurement_method 'Debye Scherrer' _computing_data_collection 'Diffrac-AT (Siemens)' _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'Possum (Seaton, Tremayne 2000)' _computing_structure_refinement 'GSAS (Larson et al. 1994)' _computing_molecular_graphics ? _computing_publication_material ? _pd_meas_2theta_range_min 4.0000 _pd_meas_2theta_range_max 53.99082 _pd_meas_2theta_range_inc 0.01943 _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? #============================================================================== _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function pseudovoigt _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0591 _pd_proc_ls_prof_wR_factor 0.0823 _pd_proc_ls_prof_wR_expected ? _refine_ls_R_I_factor ? _refine_ls_R_Fsqd_factor 0.1412 _refine_ls_R_factor_all ? _refine_special_details ; ? ; _refine_ls_structure_factor_coef ? _refine_ls_matrix_type ? _refine_ls_weighting_scheme ? _refine_ls_hydrogen_treatment restr _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns ? _refine_ls_number_parameters 43 _refine_ls_number_restraints 25 _refine_ls_number_constraints ? _refine_ls_goodness_of_fit_all 5.448 _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? _refine_ls_shift/esd_max ? _refine_ls_shift/esd_mean ? _pd_proc_2theta_range_min 4.00000 _pd_proc_2theta_range_max 53.99082 _pd_proc_2theta_range_inc 0.01943 _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? _pd_proc_wavelength 1.54056 #============================================================================== loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity N1 -0.3017(5) -0.339(1) -0.3929(7) 1 uiso 0.026(4) 2 C1 -0.099(1) -0.292(2) -0.305(1) 1 uiso 0.038(4) 2 C2 -0.168(2) -0.153(2) -0.154(1) 1 uiso 0.038(4) 2 C3 0.047(2) -0.063(2) -0.078(1) 1 uiso 0.038(4) 2 O1 0.141(1) -0.345(1) -0.346(1) 1 uiso 0.032(3) 2 H21 -0.257(9) -0.281(8) -0.025(4) 1 uiso 0.050 2 H22 -0.325(7) 0.032(5) -0.216(6) 1 uiso 0.050 2 H31 0.144(9) 0.04(1) -0.213(4) 1 uiso 0.050 2 H32 0.194(8) -0.251(5) -0.003(8) 1 uiso 0.050 2 H11 -0.261 -0.423 -0.499 1 uiso 0.050 2 H12 -0.494 -0.296 -0.350 1 uiso 0.050 2 #============================================================================= _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C1 1.356(3) ? ? ? C1 C2 1.507(3) ? ? ? C1 O1 1.234(3) ? ? ? C2 C3 1.504(3) ? ? ? C3 C3 1.504(3) ? ? ? 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 119(1) ? ? ? ? N1 C1 O1 125(1) ? ? ? ? C2 C1 O1 116(1) ? ? ? ? C1 C2 C3 120(1) ? ? ? ? C2 C3 C3 114(1) ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 6(1) ? ? ? ? ? N1 C1 C2 C3 -171(1) ? ? ? ? ? C1 C2 C3 C3 -178(1) ? ? ? ? ? # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./