#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/30/2003052.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_2003052 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_name_full 'Acta Crystallographica, Section B' _journal_page_first 78 _journal_page_last 84 _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 99.03(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 3.975(5) _cell_length_b 15.632(8) _cell_length_c 9.422(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 13.46 _cell_measurement_theta_min 8.14 _cell_volume 578.2 _diffrn_ambient_temperature 295 _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 0.0094 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 5771 _diffrn_reflns_reduction_process 'MSC/AFC (MSC, 1988)' _diffrn_reflns_theta_max 52.5 _diffrn_reflns_theta_min 1 _diffrn_standards_decay_% 5 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.100 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.4028 _exptl_crystal_density_meas 1.398 _exptl_crystal_density_method flotation _exptl_crystal_description ? _exptl_crystal_F_000 256 _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.70 _exptl_crystal_size_min 0.60 _refine_diff_density_max 0.490 _refine_diff_density_min -0.182 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.40 _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 3471 _refine_ls_R_factor_obs 0.057 _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 0.066 _reflns_number_observed 3471 _reflns_number_total 5246 _reflns_observed_criterion F>3\s(F) _cod_depositor_comments ; 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_sg_symbol_H-M P21/c _cod_original_formula_sum 'C6 H6 N2 O1' _cod_database_code 2003052 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 .0458(4) .0390(4) .0251(2) -.0012(3) -.0032(2) -.0018(2) C3 .0364(3) .0381(2) .0232(2) -.0058(2) .0003(2) .0001(2) C4 .0545(4) .0416(4) .0356(3) -.0074(3) -.0048(3) -.0059(3) C5 .0683(6) .0370(4) .0478(4) -.0018(4) -.0007(4) -.0030(3) C6 .0547(5) .0432(4) .0399(4) .0044(3) .0020(3) .0064(3) C7 .0436(4) .0418(4) .0228(2) -.0065(3) -.0021(2) .0023(2) N1 .0509(4) .0459(4) .0282(2) .0034(3) -.0042(2) .0018(2) N2 .0642(5) .0418(4) .0280(3) .0038(3) -.0046(3) .0030(2) O1 .0754(4) .0574(4) .0220(2) .0004(3) -.0058(2) .0003(2) 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 -0.0311(2) 0.33966(5) 0.19385(7) .0373(2) Ueq C3 0.1575(2) 0.35848(5) 0.32724(6) .03320(10) Ueq C4 0.1764(2) 0.44290(5) 0.37032(8) .0453(2) Ueq C5 0.0192(3) 0.50513(6) 0.28010(10) .0521(2) Ueq C6 -0.1597(2) 0.48025(6) 0.14974(9) .0465(2) Ueq C7 0.3328(2) 0.29227(5) 0.42755(6) .0369(2) Ueq N1 -0.1914(2) 0.39915(5) 0.10621(6) .0427(2) Ueq N2 0.4104(2) 0.21807(5) 0.37194(7) .0461(2) Ueq O1 0.4007(2) 0.30880(4) 0.55698(5) .0528(2) Ueq H2 -0.067(3) 0.2827(8) 0.1680(10) .054(3) Uiso H4 0.311(3) 0.4568(8) 0.4690(10) .072(4) Uiso H5 0.033(3) 0.5624(9) 0.3050(10) .068(4) Uiso H6 -0.267(3) 0.5207(9) 0.0740(10) .071(4) Uiso H2A 0.400(3) 0.2127(7) 0.2770(10) .060(3) Uiso H2B 0.521(3) 0.1763(7) 0.4250(10) .061(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 O 0.008 0.006 International_Tables_Vol_IV_Table_2.2B N 0.004 0.003 International_Tables_Vol_IV_Table_2.2B