#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006495.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_2006495 loop_ _publ_author_name 'Fitzgerald, Lawrence J.' 'Gerkin, Roger E.' _publ_section_title ; Phenanthrene-9-carboxylic Acid ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1265 _journal_page_last 1267 _journal_paper_doi 10.1107/S0108270197005787 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'C15 H10 O2 ' _chemical_formula_sum 'C15 H10 O2' _chemical_formula_weight 222.24 _chemical_name_common 'phenanthrene-9-carboxylic acid' _chemical_name_systematic ' phenanthrene-9-carboxylic acid' _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 113.308(6) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 19.824(2) _cell_length_b 5.373(2) _cell_length_c 21.6380(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 14.8 _cell_measurement_theta_min 14.4 _cell_volume 2116.7(8) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1991) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1989)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 296 _diffrn_measurement_device_type AFC5S _diffrn_measurement_method '\w scans ' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.015 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 2766 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_theta_min 2.0 _diffrn_standards_decay_% '+-3.0 (average maximum relative intensity)' _diffrn_standards_interval_count 150 _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu 0.086 _exptl_absorpt_correction_type none _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.395 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'cut plate' _exptl_crystal_F_000 928 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.19 _refine_diff_density_max 0.18 _refine_diff_density_min -0.18 _refine_ls_extinction_coef 5.8e-7(8) _refine_ls_extinction_method 'Zachariasen (1963, 1968)' _refine_ls_goodness_of_fit_ref 1.64 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 167 _refine_ls_number_reflns 1680 _refine_ls_R_factor_gt 0.044 _refine_ls_shift/su_max '< 0.01' _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=\s~F~^-2^ _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.048 _reflns_number_gt 1680 _reflns_number_total 2684 _reflns_threshold_expression I>1\s(I) _cod_data_source_file fr1046.cif _cod_data_source_block 1 _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_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value 17 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana Fixing wrong translation component in one of the symmery operators. Checked by looking at the packing and computing brutto-composition. Saulius Gra\