#------------------------------------------------------------------------------ #$Date: 2017-01-11 13:51:15 +0000 (Wed, 11 Jan 2017) $ #$Revision: 190398 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005110.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_2005110 loop_ _publ_author_name 'King, Jnr, J. A.' 'Bryant, Jnr, G. L.' _publ_section_title ; p-Nitrobenzaldehyde ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1691 _journal_page_last 1693 _journal_paper_doi 10.1107/S0108270196001254 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety 'C7 H5 N O3' _chemical_formula_sum 'C7 H5 N O3' _chemical_formula_weight 151.1 _chemical_name_systematic p-nitrobenzaldehyde _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 95.35(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.209(2) _cell_length_b 5.023(1) _cell_length_c 10.457(3) _cell_measurement_reflns_used 17 _cell_measurement_temperature 160.95 _cell_measurement_theta_max 14.02 _cell_measurement_theta_min 3.915 _cell_volume 324.71(16) _computing_cell_refinement 'SHELXTL-Plus (Sheldrick, 1990)' _computing_data_collection 'Siemens R3m/V software' _computing_data_reduction SHELXTL-Plus _computing_molecular_graphics SHELXTL-Plus _computing_publication_material manual _computing_structure_refinement SHELXTL-Plus _computing_structure_solution SHELXTL-Plus _diffrn_ambient_temperature 160.95 _diffrn_measurement_device 'Siemens R3mV upgrade of Nicolet P3F' _diffrn_measurement_method Wycoff _diffrn_radiation_monochromator graphite _diffrn_radiation_source xray_tube _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents 1.16 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 908 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_theta_min 1.75 _diffrn_standards_decay_% 7 _diffrn_standards_interval_count 47 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.116 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.546 _exptl_crystal_density_meas ? _exptl_crystal_description needle _exptl_crystal_F_000 156 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.39 _refine_diff_density_min -0.33 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 4.39 _refine_ls_hydrogen_treatment 'H atoms refined isotropically' _refine_ls_matrix_type full-matrix _refine_ls_number_parameters 103 _refine_ls_number_reflns 763 _refine_ls_R_factor_all .0619 _refine_ls_R_factor_obs .0589 _refine_ls_shift/esd_max 0.114 _refine_ls_shift/esd_mean 0.038 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.0001F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .0755 _refine_ls_wR_factor_obs .0755 _reflns_number_observed 763 _reflns_number_total 832 _reflns_observed_criterion F>2.0\s(F) _cod_data_source_file cr1179.cif _cod_data_source_block paraC7H5NO3 _cod_depositor_comments ; Adding the _atom_type_symbol data item to the _atom_type loop. The values of the _atom_type_symbol data item were inferred from the _atom_site_type_symbol and _atom_site_label data items. Antanas Vaitkus, 2017-01-11 The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0001F^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)+0.0001F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 324.7(2) _cod_original_sg_symbol_Hall 'P 2y1' _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2005110 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-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 _atom_site_aniso_type_symbol C(1) .023(2) .017(3) .020(2) -.001(2) .007(2) -.003(2) C C(2) .021(2) .013(2) .021(2) -.001(2) .003(2) -.004(2) C C(3) .014(2) .024(3) .024(2) -.002(2) -.001(2) -.007(3) C C(4) .019(2) .014(2) .017(2) -.001(2) .004(2) -.002(2) C C(5) .017(2) .030(3) .022(2) -.004(2) .001(2) 0(2) C C(6) .028(2) .019(3) .013(2) .003(3) .003(2) .005(2) C N(1) .026(2) .025(3) .029(2) .002(2) -.001(2) -.007(2) N O(2) .051(2) .048(3) .064(2) -.018(2) .005(2) .003(2) O O(3) .041(2) .026(2) .030(2) .001(2) .0(10) .001(2) O C(7) .021(2) .010(2) .018(2) -.005(2) .012(2) .001(2) C O(1) .010(2) .023(2) .014(2) -.003(2) .0030(10) .008(2) O O(1B) .010 .010 .010 0 .001 0 O 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_calc_attached_atom _atom_site_type_symbol C(1) -.1557(7) .0 -.8147(4) .020(1) Uij ? ? C C(2) -.0333(6) -.1163(15) -.7133(4) .018(1) Uij ? ? C C(3) -.1249(7) -.3210(16) -.6474(4) .021(1) Uij ? ? C C(4) -.3361(7) -.3982(9) -.6818(4) .017(1) Uij ? ? C C(5) -.4572(6) -.2809(17) -.7881(4) .023(1) Uij ? ? C C(6) -.3653(7) -.0821(15) -.8557(4) .020(1) Uij ? ? C N(1) -.0595(6) .2095(15) -.8852(4) .027(1) Uij ? ? N O(2) .1283(7) .2823(18) -.8485(4) .054(1) Uij ? ? O O(3) -.1645(5) .3286(15) -.9738(3) .032(1) Uij ? ? O C(7) -.4374(7) -.6224(15) -.6101(4) .016(1) Uij ? ? C O(1) -.3346(5) -.7241(16) -.5207(3) .015(1) Uij ? ? O O(1B) -.6294(19) -.6813(36) -.6482(11) .010(0) Uij ? ? O H(2A) .1123 -.0585 -.6896 .080 Uiso calc C(2) H H(3A) -.0459 -.4073 -.5757 .080 Uiso calc C(3) H H(5A) -.6018 -.3408 -.8132 .080 Uiso calc C(5) H H(6A) -.4476 -.0010 -.9277 .080 Uiso calc C(6) H H(7A) -.5863 -.6547 -.6392 .080 Uiso calc C(7) H H(7B) -.3631 -.7121 -.5379 .080 Uiso calc C(7) H loop_ _atom_type_symbol _atom_type_scat_source C International_Tables_Vol_IV_Table_2.3.1 H International_Tables_Vol_IV_Table_2.3.1 N International_Tables_Vol_IV_Table_2.3.1 O International_Tables_Vol_IV_Table_2.3.1 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 0 -2 1 -1 -1 0 -1 -2 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 C(2) C(1) C(6) 123.0(4) y C(2) C(1) N(1) 118.5(4) y C(6) C(1) N(1) 118.4(4) y C(1) C(2) C(3) 118.3(4) y C(2) C(3) C(4) 120.0(4) y C(3) C(4) C(5) 120.7(5) y C(3) C(4) C(7) 120.3(4) y C(5) C(4) C(7) 118.8(4) y C(4) C(5) C(6) 119.4(4) y C(1) C(6) C(5) 118.4(4) y C(1) N(1) O(2) 118.3(5) y C(1) N(1) O(3) 121.4(4) y O(2) N(1) O(3) 120.0(7) y C(4) C(7) O(1) 119.1(4) y C(4) C(7) O(1B) 116.3(8) y O(1) C(7) O(1B) 124.6(9) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C(1) C(2) 1.375(6) y C(1) C(6) 1.395(6) y C(1) N(1) 1.446(7) y C(2) C(3) 1.389(9) y C(3) C(4) 1.382(6) y C(4) C(5) 1.412(6) y C(4) C(7) 1.521(8) y C(5) C(6) 1.377(9) y N(1) O(2) 1.248(6) y N(1) O(3) 1.236(7) y C(7) O(1) 1.197(6) y C(7) O(1B) 1.256(13) y