#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/30/2003051.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_2003051 loop_ _publ_author_name 'Yoshihisa Miwa' 'Takashi Mizuno' 'Kazunori Tsuchida' 'Tooru Taga' 'Yutaka Iwata' _publ_section_title ; Experimental charge density and electrostatic potential in nicotinamide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 78 _journal_page_last 84 _journal_paper_doi 10.1107/S0108768198007848 _journal_volume 55 _journal_year 1999 _chemical_formula_sum 'C6 H6 N2 O' _chemical_formula_weight 122.13 _chemical_name_common nicotinamide _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 98.45(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 3.877(4) _cell_length_b 15.600(10) _cell_length_c 9.375(6) _cell_measurement_reflns_used 25 _cell_measurement_temperature 150 _cell_measurement_theta_max 13.46 _cell_measurement_theta_min 8.41 _cell_volume 560.9(8) _computing_cell_refinement 'MSC/AFC (MSC, 1988)' _computing_data_collection Rigaku/AFC5 _computing_data_reduction 'MSC/AFC (MSC, 1988)' _computing_molecular_graphics KPPXRAY _computing_publication_material EDCIF-J _computing_structure_refinement 'Full-MATRIX LEAST-SQUARE' _computing_structure_solution 'MULTAN88(Main et al., 1988)' _diffrn_ambient_temperature 150 _diffrn_measurement_device 'Rigaku AFC5-RU200' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source rotarix _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.024 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 6781 _diffrn_reflns_reduction_process 'MSC/AFC (MSC, 1988)' _diffrn_reflns_theta_max 55 _diffrn_reflns_theta_min 1 _diffrn_standards_decay_% 8 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.103 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.4463 _exptl_crystal_density_meas 1.398 _exptl_crystal_density_meas_temp 295(2) _exptl_crystal_F_000 256 _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.70 _exptl_crystal_size_min 0.60 _refine_diff_density_max 0.466 _refine_diff_density_min -0.258 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.29 _refine_ls_hydrogen_treatment 'refxyz all from D-map ' _refine_ls_matrix_type 'Full-matrix least-squares' _refine_ls_number_parameters 106 _refine_ls_number_reflns 4810 _refine_ls_R_factor_obs 0.054 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/[\s^2^(F)+0.08F^2^] _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.056 _reflns_number_observed 4810 _reflns_number_total 6199 _reflns_observed_criterion F>3\s(F) _cod_data_source_file oa0014.cif _cod_data_source_block NAD150X _cod_depositor_comments ; The following automatic conversions were performed: Tag '_exptl_crystal_density_meas' value ' 1.398 (at room temp.)' was modified to '1.398'. New tag '_exptl_crystal_density_meas_temp' was created. The value of new tag set to - '295(2)'. Automatic conversion script Id: cif_fix_values 3135 2015-03-23 10:49:39Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F)+0.08F^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)+0.08F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 560.8 _cod_original_sg_symbol_H-M P21/c _cod_original_formula_sum 'C6 H6 N2 O1' _cod_database_code 2003051 _cod_database_fobs_code 2003051 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,1/2+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 C2 .0237(2) .0196(2) .0143(2) -.0006(2) -.0033(2) -.00060(10) C3 .0198(2) .0190(2) .0127(2) -.0025(2) -.00150(10) .00010(10) C4 .0279(3) .0207(2) .0183(2) -.0032(2) -.0036(2) -.00230(10) C5 .0342(3) .0184(2) .0247(3) -.0008(2) -.0021(2) -.0012(2) C6 .0277(3) .0211(2) .0204(2) .0020(2) -.0008(2) .00260(10) C7 .0229(2) .0205(2) .0128(2) -.0028(2) -.00230(10) .00150(10) N1 .0258(2) .0219(2) .0156(2) .0015(2) -.00360(10) .00100(10) N2 .0331(3) .0207(2) .0156(2) .0019(2) -.0039(2) .00130(10) O1 .0385(3) .0281(2) .01230(10) .0005(2) -.00460(10) .00040(10) 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 C2 -0.0384(2) 0.33937(4) 0.19344(6) .01989(8) Ueq C3 0.15280(10) 0.35815(4) 0.32749(5) .01734(8) Ueq C4 0.1745(2) 0.44285(4) 0.37152(6) .02310(10) Ueq C5 0.0184(2) 0.50592(4) 0.28065(7) .0265(2) Ueq C6 -0.1644(2) 0.48110(4) 0.14914(7) .0235(2) Ueq C7 0.3283(2) 0.29179(4) 0.42823(5) .01934(8) Ueq N1 -0.19760(10) 0.39949(3) 0.10545(5) .02188(8) Ueq N2 0.4058(2) 0.21699(4) 0.37214(6) .02400(10) Ueq O1 0.39630(10) 0.30857(3) 0.55835(4) .02720(10) Ueq H2 -0.083(3) 0.2843(6) 0.1580(10) .029(3) Uiso H4 0.312(3) 0.4549(7) 0.4730(10) .039(3) Uiso H5 0.023(3) 0.5620(8) 0.3140(10) .043(3) Uiso H6 -0.275(3) 0.5229(7) 0.0790(10) .034(3) Uiso H2A 0.400(3) 0.2102(7) 0.2780(10) .047(3) Uiso H2B 0.511(3) 0.1770(7) 0.4340(10) .052(4) Uiso loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.002 0.002 International_Tables_Vol_IV_Table_2.2B H 0.000 0.000 International_Tables_Vol_IV_Table_2.2B N 0.004 0.003 International_Tables_Vol_IV_Table_2.2B O 0.008 0.006 International_Tables_Vol_IV_Table_2.2B 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 C3 C2 N1 123.01(7) no C2 C3 C4 118.10(5) no C2 C3 C7 123.81(7) no C4 C3 C7 118.07(7) no C3 C4 C5 119.62(7) no C4 C5 C6 118.08(8) no C5 C6 N1 123.55(6) no C3 C7 N2 117.70(6) no C3 C7 O1 119.16(7) no N2 C7 O1 123.13(6) no C2 N1 C6 117.59(7) no C3 C2 HC2 124.3(6) no N1 C2 HC2 112.5(6) no C3 C4 HC4 116.6(6) no C5 C4 HC4 123.8(6) no C4 C5 HC5 118.6(6) no C6 C5 HC5 123.1(6) no C5 C6 HC6 121.9(6) no N1 C6 HC6 114.5(6) no C7 N2 HN2A 121.6(7) no C7 N2 HN2B 117.2(6) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C2 C3 1.3930(10) no C2 N1 1.3380(10) no C3 C4 1.3830(10) no C3 C7 1.4960(10) no C4 C5 1.3810(10) no C5 C6 1.3840(10) no C6 N1 1.3380(10) no C7 N2 1.3320(10) no C7 O1 1.2380(10) no C2 HC2 .928(9) no C4 HC4 1.037(9) no C5 HC5 .930(10) no C6 HC6 .980(10) no N2 HN2A .880(10) no N2 HN2B .910(10) no 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_publ_flag C2 C3 C4 C5 -2.10(10) no C2 C3 C7 N2 22.80(10) no C2 C3 C7 O1 -157.54(6) no C3 C2 N1 C6 1.00(10) no C3 C4 C5 C6 1.90(10) no C4 C3 C7 N2 -158.81(7) no C4 C3 C7 O1 20.81(9) no C4 C5 C6 N1 .00(10) no C5 C6 N1 C2 -1.40(10) no C7 C3 C4 C5 179.37(7) no N1 C2 C3 C4 .70(10) no N1 C2 C3 C7 179.10(6) no