#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006255.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_2006255 loop_ _publ_author_name 'Turnbull, M. M.' _publ_contact_author 'Mark M. Turnbull' _publ_section_title ; N-Methylmorpholinium Chloride ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 818 _journal_page_last 820 _journal_volume 53 _journal_year 1997 _chemical_formula_iupac 'C5 H12 N O + , Cl -' _chemical_formula_sum 'C5 H12 Cl N O' _chemical_formula_weight 137.61 _chemical_name_systematic ; N-Methylmorpholinium chloride ; _space_group_IT_number 11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 94.00(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.313(3) _cell_length_b 7.122(2) _cell_length_c 7.0719(15) _cell_measurement_reflns_used 13 _cell_measurement_temperature 158(2) _cell_measurement_theta_max 12.52 _cell_measurement_theta_min 4.84 _cell_volume 367.4(2) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1992)' _computing_data_reduction 'SHELXTL (Sheldrick, 1985)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 158(2) _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0745 _diffrn_reflns_av_sigmaI/netI 0.0503 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 2 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 1510 _diffrn_reflns_theta_max 29.99 _diffrn_reflns_theta_min 2.79 _diffrn_standards_decay_% 1.01 _diffrn_standards_interval_count 397 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.433 _exptl_absorpt_correction_T_max 0.84 _exptl_absorpt_correction_T_min 0.76 _exptl_absorpt_correction_type '\y scan (SHELXTL; Sheldrick, 1985)' _exptl_absorpt_process_details '(SHELXTL; Sheldrick, G. M., 1985)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.244 _exptl_crystal_description block _exptl_crystal_F_000 148 _exptl_crystal_size_max 1.0 _exptl_crystal_size_mid .4 _exptl_crystal_size_min .4 _refine_diff_density_max 0.439 _refine_diff_density_min -0.578 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.059 _refine_ls_goodness_of_fit_obs 1.118 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 1144 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.059 _refine_ls_restrained_S_obs 1.118 _refine_ls_R_factor_all 0.0329 _refine_ls_R_factor_obs 0.0293 _refine_ls_shift/esd_max 0.413 _refine_ls_shift/esd_mean 0.010 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0532P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.0823 _refine_ls_wR_factor_obs 0.0812 _reflns_number_observed 1003 _reflns_number_total 1144 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file ta1080.cif _[local]_cod_data_source_block memorc _[local]_cod_cif_authors_sg_H-M 'P 21/m' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2006255 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl 0.0307(2) 0.0220(2) 0.0145(2) 0.000 0.00107(12) 0.000 N1 0.0178(5) 0.0198(5) 0.0137(5) 0.000 0.0013(4) 0.000 C2 0.0247(5) 0.0218(4) 0.0212(4) 0.0047(4) -0.0002(4) -0.0002(4) C3 0.0248(5) 0.0455(7) 0.0256(5) 0.0122(5) 0.0013(4) -0.0062(5) O4 0.0187(5) 0.0529(8) 0.0274(6) 0.000 -0.0011(4) 0.000 C7 0.0171(6) 0.0247(7) 0.0285(7) 0.000 0.0043(5) 0.000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Cl 0.15531(5) 0.2500 0.81180(5) 0.02243(13) Uani d S 1 Cl N1 0.1382(2) 0.2500 1.2405(2) 0.0171(2) Uani d S 1 N H1 0.141(3) 0.2500 1.114(3) 0.020 Uiso d S 1 H C2 0.23655(14) 0.0783(2) 1.31399(15) 0.0226(2) Uani d . 1 C H2A 0.17733(14) -0.0350(2) 1.25645(15) 0.027 Uiso calc R 1 H H2B 0.23036(14) 0.0704(2) 1.45316(15) 0.027 Uiso calc R 1 H C3 0.4357(2) 0.0870(2) 1.2653(2) 0.0320(3) Uani d . 1 C H3A 0.5009(2) -0.0265(2) 1.3147(2) 0.038 Uiso calc R 1 H H3B 0.4411(2) 0.0887(2) 1.1258(2) 0.038 Uiso calc R 1 H O4 0.5244(2) 0.2500 1.3444(2) 0.0331(3) Uani d S 1 O C7 -0.0579(2) 0.2500 1.2870(2) 0.0233(3) Uani d S 1 C H7A -0.114(12) 0.130(18) 1.25(4) 0.035 Uiso calc PR 0.50 H H7B -0.123(11) 0.35(3) 1.22(4) 0.035 Uiso calc PR 0.50 H H7C -0.0647(19) 0.27(5) 1.424(7) 0.035 Uiso calc PR 0.50 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl .1484 .1585 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 N1 C2 4_565 . 109.93(12) y C2 N1 C7 4_565 . 111.71(7) n C2 N1 C7 . . 111.71(7) y N1 C2 C3 . . 109.48(10) y O4 C3 C2 . . 111.19(10) y C3 O4 C3 . 4_565 109.08(13) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C2 4_565 1.4931(13) n N1 C2 . 1.4931(13) y N1 C7 . 1.493(2) y C2 C3 . 1.521(2) y C3 O4 . 1.425(2) y O4 C3 4_565 1.425(2) n