#------------------------------------------------------------------------------ #$Date: 2015-01-23 12:30:19 +0000 (Fri, 23 Jan 2015) $ #$Revision: 130086 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000275.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_4000275 _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/cm030029c _journal_year 2003 _chemical_formula_sum 'C16 H20 F12 N2 O2 Ru' _chemical_formula_weight 601.41 _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' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 108.4413(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 17.8909(4) _cell_length_b 10.0354(2) _cell_length_c 11.5944(3) _cell_measurement_reflns_used 7371 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 27.50 _cell_measurement_theta_min 2.36 _cell_volume 1974.79(8) _diffrn_ambient_temperature 295(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'Bruker SMART 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 0.0177 _diffrn_reflns_av_sigmaI/netI 0.0140 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 10240 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 2.36 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 0.923 _exptl_absorpt_correction_T_max 0.8621 _exptl_absorpt_correction_T_min 0.7618 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ? _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.023 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1192 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _refine_ls_extinction_coef 0.0026(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 151 _refine_ls_number_reflns 2270 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.056 _refine_ls_R_factor_all 0.0230 _refine_ls_R_factor_gt 0.0209 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+1.2755P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0552 _refine_ls_wR_factor_ref 0.0558 _reflns_number_gt 2118 _reflns_number_total 2270 _reflns_threshold_expression >2sigma(I) _[local]_cod_cif_authors_sg_H-M C2/c _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: '_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 ; _cod_database_code 4000275 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 _atom_site_disorder_assembly _atom_site_disorder_group Ru Ru 0.5000 0.413827(17) 0.2500 0.02200(8) Uani 1 2 d S . . O1 O 0.57143(7) 0.55941(12) 0.20359(11) 0.0275(3) Uani 1 1 d . . . N1 N 0.57535(9) 0.47403(15) 0.42275(13) 0.0286(3) Uani 1 1 d . . . H1A H 0.5505 0.5354 0.4540 0.034 Uiso 1 1 calc R . . H1B H 0.5858 0.4033 0.4731 0.034 Uiso 1 1 calc R . . C1 C 0.46177(13) 0.2628(2) 0.35211(18) 0.0403(5) Uani 1 1 d . . . H1C H 0.4396 0.2991 0.4127 0.048 Uiso 1 1 calc R . . C2 C 0.40950(13) 0.26381(19) 0.23439(19) 0.0389(4) Uani 1 1 d . . . H2A H 0.3578 0.3014 0.2283 0.047 Uiso 1 1 calc R . . C3 C 0.4066(2) 0.1606(3) 0.1400(2) 0.0669(8) Uani 1 1 d . . . H3A H 0.3993 0.0741 0.1721 0.080 Uiso 1 1 calc R . . H3B H 0.3608 0.1777 0.0697 0.080 Uiso 1 1 calc R . . C4 C 0.47771(18) 0.1546(3) 0.0990(3) 0.0740(9) Uani 1 1 d . . . H4A H 0.4605 0.1588 0.0109 0.089 Uiso 1 1 calc R . . H4B H 0.5031 0.0690 0.1226 0.089 Uiso 1 1 calc R . . C5 C 0.65064(10) 0.5308(2) 0.41665(16) 0.0326(4) Uani 1 1 d . . . H5A H 0.6882 0.4599 0.4209 0.039 Uiso 1 1 calc R . . H5B H 0.6727 0.5905 0.4847 0.039 Uiso 1 1 calc R . . C6 C 0.63442(10) 0.60824(18) 0.29503(16) 0.0286(4) Uani 1 1 d . . . C7 C 0.62071(12) 0.7566(2) 0.31893(17) 0.0358(4) Uani 1 1 d . . . C8 C 0.70929(12) 0.5988(2) 0.25550(19) 0.0402(5) Uani 1 1 d . . . F1 F 0.59851(8) 0.82938(12) 0.21782(11) 0.0503(3) Uani 1 1 d . . . F2 F 0.56388(8) 0.76760(13) 0.37051(12) 0.0481(3) Uani 1 1 d . . . F3 F 0.68446(8) 0.81640(14) 0.39489(12) 0.0557(4) Uani 1 1 d . . . F4 F 0.70460(8) 0.67518(16) 0.15877(12) 0.0573(4) Uani 1 1 d . . . F5 F 0.71950(8) 0.47474(16) 0.22225(14) 0.0596(4) Uani 1 1 d . . . F6 F 0.77535(7) 0.63253(19) 0.34280(13) 0.0655(4) Uani 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 Ru 0.02403(11) 0.02157(11) 0.02105(11) 0.000 0.00804(7) 0.000 O1 0.0254(6) 0.0322(6) 0.0231(6) 0.0005(5) 0.0052(5) -0.0064(5) N1 0.0307(7) 0.0322(8) 0.0226(7) 0.0031(6) 0.0081(6) -0.0016(6) C1 0.0564(13) 0.0353(10) 0.0348(10) -0.0004(8) 0.0224(9) -0.0149(9) C2 0.0408(10) 0.0313(9) 0.0457(11) 0.0016(8) 0.0152(9) -0.0108(8) C3 0.102(2) 0.0511(14) 0.0489(14) -0.0139(11) 0.0258(14) -0.0388(15) C4 0.0735(19) 0.0669(18) 0.0687(18) -0.0428(15) 0.0041(15) 0.0121(15) C5 0.0261(8) 0.0423(10) 0.0267(8) 0.0030(8) 0.0047(7) -0.0023(7) C6 0.0249(8) 0.0362(9) 0.0246(8) -0.0006(7) 0.0079(7) -0.0044(7) C7 0.0384(10) 0.0371(10) 0.0298(9) -0.0019(8) 0.0078(8) -0.0096(8) C8 0.0287(9) 0.0585(13) 0.0350(10) -0.0038(9) 0.0123(8) -0.0078(9) F1 0.0677(9) 0.0382(7) 0.0412(7) 0.0074(5) 0.0121(6) -0.0044(6) F2 0.0551(7) 0.0442(7) 0.0522(7) -0.0066(6) 0.0271(6) 0.0009(6) F3 0.0550(8) 0.0508(8) 0.0510(8) -0.0127(6) 0.0023(6) -0.0218(6) F4 0.0520(8) 0.0838(11) 0.0439(7) 0.0068(7) 0.0264(6) -0.0142(7) F5 0.0490(8) 0.0682(9) 0.0719(10) -0.0096(8) 0.0337(7) 0.0069(7) F6 0.0272(6) 0.1191(13) 0.0477(8) -0.0120(8) 0.0084(6) -0.0176(7)