#------------------------------------------------------------------------------ #$Date: 2012-03-01 11:30:30 +0200 (Thu, 01 Mar 2012) $ #$Revision: 36094 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/17/4501764.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_4501764 loop_ _publ_author_name 'Cherukuvada, Suryanarayan' 'Thakuria, Ranjit' 'Nangia, Ashwini' _publ_section_title ; Pyrazinamide Polymorphs: Relative Stability and Vibrational Spectroscopy ; _journal_issue 9 _journal_name_full 'Crystal Growth & Design' _journal_page_first 3931 _journal_volume 10 _journal_year 2010 _chemical_formula_moiety 'C5 H5 N3 O' _chemical_formula_sum 'C5 H5 N3 O' _chemical_formula_weight 123.12 _chemical_name_systematic ; ? ; _space_group_IT_number 7 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _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 106.350(6) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.170(3) _cell_length_b 3.6477(15) _cell_length_c 10.648(4) _cell_measurement_reflns_used 1826 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.84 _cell_measurement_theta_min 2.96 _cell_volume 267.23(19) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.979 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _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 0.0585 _diffrn_reflns_av_sigmaI/netI 0.0534 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 2116 _diffrn_reflns_theta_full 25.87 _diffrn_reflns_theta_max 25.87 _diffrn_reflns_theta_min 2.96 _exptl_absorpt_coefficient_mu 0.114 _exptl_absorpt_correction_T_max 0.9798 _exptl_absorpt_correction_T_min 0.9613 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Bruker AXS SADABS program' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 128 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.812 _refine_diff_density_min -0.447 _refine_diff_density_rms 0.106 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -3(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 90 _refine_ls_number_reflns 960 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.071 _refine_ls_R_factor_all 0.0819 _refine_ls_R_factor_gt 0.0796 _refine_ls_shift/su_max 2.161 _refine_ls_shift/su_mean 0.031 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1325P)^2^+0.5395P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2145 _refine_ls_wR_factor_ref 0.2166 _reflns_number_gt 926 _reflns_number_total 960 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cg1004424_si_003.cif _[local]_cod_data_source_block PcPZA_gamma_unmodeled _[local]_cod_cif_authors_sg_H-M 'Pc ' _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 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 267.21(19) _cod_database_code 4501764 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 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 C1 C 0.7476(7) 0.3536(14) 0.6735(4) 0.0191(10) Uani 1 1 d . N1 N 0.8102(6) 0.2190(11) 0.5783(4) 0.0237(10) Uani 1 1 d . C3 C 1.1110(8) 0.1445(13) 0.7459(5) 0.0270(12) Uani 1 1 d . H3 H 1.2429 0.0683 0.7668 0.032 Uiso 1 1 calc R N2 N 1.0476(6) 0.2773(12) 0.8404(4) 0.0241(10) Uani 1 1 d . O1 O 0.4739(5) 0.6307(10) 0.7178(3) 0.0298(10) Uani 1 1 d . C5 C 0.5343(7) 0.4964(12) 0.6337(4) 0.0255(12) Uani 1 1 d . C2 C 0.8559(7) 0.3874(14) 0.8020(5) 0.0253(11) Uani 1 1 d . H2 H 0.7983 0.4871 0.8647 0.030 Uiso 1 1 calc R C4 C 0.9987(7) 0.1075(14) 0.6175(5) 0.0239(11) Uani 1 1 d . H4 H 1.0548 0.0014 0.5552 0.029 Uiso 1 1 calc R N3 N 0.4406(7) 0.4508(14) 0.5094(4) 0.0296(10) Uani 1 1 d . H5 H 0.535(7) 0.373(13) 0.500(4) 0.000(11) Uiso 1 1 d . H3A H 0.333(8) 0.542(14) 0.486(4) 0.000(10) Uiso 1 1 d . 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 0.028(2) 0.016(2) 0.013(2) -0.0016(18) 0.0047(19) -0.0090(18) N1 0.041(3) 0.0172(19) 0.0137(18) 0.0013(16) 0.0088(17) -0.0059(19) C3 0.040(3) 0.020(2) 0.019(2) -0.003(2) 0.005(2) -0.001(2) N2 0.020(2) 0.031(2) 0.019(2) -0.0069(19) 0.0013(15) -0.0133(19) O1 0.035(2) 0.0273(18) 0.0264(19) -0.0060(17) 0.0063(17) -0.0058(16) C5 0.038(3) 0.016(2) 0.025(3) -0.002(2) 0.013(2) -0.005(2) C2 0.031(3) 0.024(2) 0.018(2) -0.002(2) 0.0016(19) -0.004(2) C4 0.028(3) 0.022(2) 0.023(2) -0.004(2) 0.010(2) -0.002(2) N3 0.020(2) 0.029(2) 0.034(2) 0.001(2) -0.0009(19) 0.009(2) 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 N1 C1 C2 125.5(5) N1 C1 C5 115.9(4) C2 C1 C5 118.5(4) C1 N1 C4 113.6(4) N2 C3 C4 124.4(5) C3 N2 C2 114.4(4) O1 C5 N3 127.7(5) O1 C5 C1 117.7(4) N3 C5 C1 114.6(4) C1 C2 N2 120.3(4) N1 C4 C3 121.8(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 N1 1.315(6) C1 C2 1.376(6) C1 C5 1.557(7) N1 C4 1.359(7) C3 N2 1.308(7) C3 C4 1.384(7) N2 C2 1.379(7) O1 C5 1.203(6) C5 N3 1.315(6)