data_CRYSTALS_cif _audit_creation_date 04-12-14 _audit_creation_method CRYSTALS_ver_12.39 _oxford_structure_analysis_title 'THIS IS THE DEFAULT SETTING FOR THE TITLE, P' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 10.315(4) _cell_length_b 12.055(4) _cell_length_c 12.583(5) _cell_angle_alpha 92.83(3) _cell_angle_beta 84.46(3) _cell_angle_gamma 116.99(4) _cell_volume 1387.7(10) _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '?' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C42 H28 O2 # Dc = 1.35 Fooo = 556.00 Mu = 0.81 M = 564.68 # Found Formula = C42 H26 # Dc = 1.27 FOOO = 556.00 Mu = 0.72 M = 530.67 _chemical_formula_sum 'C42 H26' _chemical_formula_moiety 'C42 H26' _chemical_compound_source ? _chemical_formula_weight 530.67 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 293 _exptl_crystal_description 'prism' _exptl_crystal_colour 'white' _exptl_crystal_size_min 0.1 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_max 0.2 _exptl_crystal_density_diffrn 1.270 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 556 _exptl_absorpt_coefficient_mu 0.072 # Sheldrick geometric approximatio 1.00 1.00 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 1.0000 _exptl_absorpt_correction_T_max 1.0000 _diffrn_measurement_device_type 'Unknown' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w/2\q _computing_data_collection 'USER DEFINED DATA COLLECTION' _computing_data_reduction 'USER DEFINED DATA REDUCTION' _computing_cell_refinement 'USER DEFINED CELL REFINEMENT' _computing_structure_solution 'SHELXS 86 (Sheldrick, 1986)' _computing_structure_refinement 'CRYSTALS (Betteridge et al 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 293 _diffrn_reflns_number 9306 _reflns_number_total 6568 _diffrn_reflns_av_R_equivalents 0.076 # Number of reflections with Friedels Law is 6568 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 9734 _diffrn_reflns_theta_min 3.422 _diffrn_reflns_theta_max 32.119 _diffrn_measured_fraction_theta_max 0.674 _diffrn_reflns_theta_full 25.053 _diffrn_measured_fraction_theta_full 0.817 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 18 _reflns_limit_h_min -15 _reflns_limit_h_max 15 _reflns_limit_k_min -17 _reflns_limit_k_max 17 _reflns_limit_l_min 0 _reflns_limit_l_max 18 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.39 _refine_diff_density_max 0.59 _refine_ls_number_reflns 1439 _refine_ls_number_restraints 0 _refine_ls_number_parameters 169 #_refine_ls_R_factor_ref 0.1068 _refine_ls_wR_factor_ref 0.1229 _refine_ls_goodness_of_fit_ref 1.1536 #_reflns_number_all 6556 _refine_ls_R_factor_all 0.2876 _refine_ls_wR_factor_all 0.1806 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>2.00u(I) _reflns_number_gt 1439 _refine_ls_R_factor_gt 0.1068 _refine_ls_wR_factor_gt 0.1229 _refine_ls_shift/su_max 0.000050 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration '.' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 7.94 0.717 5.48 ; # Check this file using the IUCr facility at: # http://journals.iucr.org/services/cif/checking/checkfull.html # The content below is held in the file 'script/refcif.dat'. This is a text # file which you may edit to reflect local conditions. # Items which need looking at are represented by a '?'. # Items for which there are choices are prefixed with 'choose from'. _publ_contact_letter ; Please consider this CIF submission for publication as a Short Format Paper in Acta Crystallographica E. The figures have been sent by mail. ; _publ_contact_author_name 'Anthony Other' _publ_contact_author_address ; Chemical Crystallography Laboratory, Department of Chemistry, University of Nowhere, Nowhere, NO1 4T, UK. ; _publ_contact_author_phone '+44 1865 000000' _publ_contact_author_fax '+44 1865 000000' _publ_contact_author_email 'a.n.other@chem.no.ac.uk' _publ_requested_journal 'Section C' _publ_requested_category CO # choose from: FI FM FO CI CM CO AD _publ_requested_coeditor_name 'Prof William Clegg' _publ_section_title # Title of paper ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address _publ_author_footnote 'Other, Anthony N.' # Author 1 ; ? # Address for author 1 ; ; ? # Footnote for author 1 ; 'Else, S. O.' # Author 2 ; ? # Address 2 ; ; ? # Footnote 2 ; _publ_section_abstract # Text of the abstract ; ? ; _publ_section_comment # Text of the paper ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures ; ? ; _publ_section_exptl_refinement # see also _refine_ls_hydrogen ; H atoms placed geometrically after each cycle ; _publ_section_exptl_prep ; ? ; # PROCESSING SUMMARY (IUCr Office Use Only): _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ? _journal_techeditor_code ? _journal_techeditor_notes ? _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? # End of 'script/refcif.dat' # Insert your own references if required - in alphabetical order _publ_section_references ; User-defined data collection reference User defined data reduction User defined cell refinement Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Sheldrick, G.M. (1986). SHELXS86. Program for the solution of crystal structures. Univ. of Gottingen, Federal Republic of Germany. Watkin D.J. (1994), Acta Cryst, A50, 411-437 Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens C1 C 0.4586(12) 0.5399(9) 0.8493(8) 0.057(3) 1.0000 Uiso . . . . . . C2 C 0.5430(12) 0.4843(9) 0.8271(8) 0.055(3) 1.0000 Uiso . . . . . . C3 C 0.4938(12) 0.3717(9) 0.7737(8) 0.050(3) 1.0000 Uiso . . . . . . C4 C 0.3512(11) 0.3125(8) 0.7441(7) 0.040(2) 1.0000 Uiso . . . . . . C5 C 0.2598(10) 0.3697(8) 0.7675(7) 0.037(2) 1.0000 Uiso . . . . . . C6 C 0.3164(11) 0.4841(8) 0.8213(7) 0.045(3) 1.0000 Uiso . . . . . . C7 C 0.1000(10) 0.3056(8) 0.7394(7) 0.039(2) 1.0000 Uiso . . . . . . C8 C 0.0490(10) 0.1707(8) 0.7628(7) 0.037(2) 1.0000 Uiso . . . . . . C9 C 0.1380(10) 0.1143(8) 0.7392(7) 0.035(2) 1.0000 Uiso . . . . . . C10 C 0.2900(11) 0.1842(8) 0.6871(7) 0.041(2) 1.0000 Uiso . . . . . . C11 C 0.3536(13) 0.0938(9) 0.7108(8) 0.056(3) 1.0000 Uiso . . . . . . C12 C 0.4906(17) 0.1049(13) 0.6774(11) 0.090(4) 1.0000 Uiso . . . . . . C13 C 0.5210(19) 0.0089(15) 0.7016(13) 0.114(5) 1.0000 Uiso . . . . . . C14 C 0.4183(19) -0.0949(14) 0.7556(12) 0.104(5) 1.0000 Uiso . . . . . . C15 C 0.2840(16) -0.1065(11) 0.7861(10) 0.079(4) 1.0000 Uiso . . . . . . C16 C 0.2443(12) -0.0116(9) 0.7641(8) 0.050(3) 1.0000 Uiso . . . . . . C17 C 0.1129(11) 0.0043(8) 0.7861(7) 0.040(2) 1.0000 Uiso . . . . . . C18 C -0.0213(11) -0.0586(8) 0.8522(7) 0.039(2) 1.0000 Uiso . . . . . . C19 C -0.0618(12) -0.1768(9) 0.8977(8) 0.055(3) 1.0000 Uiso . . . . . . C20 C -0.1862(13) -0.2312(9) 0.9665(8) 0.058(3) 1.0000 Uiso . . . . . . C21 C -0.2739(12) -0.1758(9) 0.9875(8) 0.058(3) 1.0000 Uiso . . . . . . C22 C -0.2408(12) -0.0651(9) 0.9449(8) 0.053(3) 1.0000 Uiso . . . . . . C23 C -0.1121(11) -0.0021(8) 0.8754(7) 0.044(3) 1.0000 Uiso . . . . . . C24 C -0.0714(11) 0.1178(8) 0.8345(7) 0.040(2) 1.0000 Uiso . . . . . . C25 C -0.1140(12) 0.2168(9) 0.8641(8) 0.050(3) 1.0000 Uiso . . . . . . C26 C -0.2278(14) 0.2221(11) 0.9299(10) 0.074(4) 1.0000 Uiso . . . . . . C27 C -0.2368(16) 0.3331(12) 0.9442(10) 0.084(4) 1.0000 Uiso . . . . . . C28 C -0.1388(16) 0.4393(12) 0.8951(11) 0.089(4) 1.0000 Uiso . . . . . . C29 C -0.0250(14) 0.4391(11) 0.8262(9) 0.072(3) 1.0000 Uiso . . . . . . C30 C -0.0145(12) 0.3282(9) 0.8133(8) 0.052(3) 1.0000 Uiso . . . . . . C31 C 0.0809(12) 0.3279(9) 0.6244(8) 0.050(3) 1.0000 Uiso . . . . . . C32 C 0.1742(16) 0.4320(12) 0.5714(11) 0.089(4) 1.0000 Uiso . . . . . . C33 C 0.151(2) 0.4530(15) 0.4612(14) 0.120(6) 1.0000 Uiso . . . . . . C34 C 0.0389(19) 0.3636(15) 0.4184(12) 0.105(5) 1.0000 Uiso . . . . . . C35 C -0.0648(17) 0.2630(14) 0.4694(12) 0.099(5) 1.0000 Uiso . . . . . . C36 C -0.0360(14) 0.2452(11) 0.5736(10) 0.077(4) 1.0000 Uiso . . . . . . C37 C 0.2984(11) 0.1979(8) 0.5650(7) 0.042(2) 1.0000 Uiso . . . . . . C38 C 0.4044(13) 0.3010(10) 0.5150(8) 0.059(3) 1.0000 Uiso . . . . . . C39 C 0.4094(13) 0.3106(10) 0.4026(9) 0.069(3) 1.0000 Uiso . . . . . . C40 C 0.3119(12) 0.2180(9) 0.3451(8) 0.053(3) 1.0000 Uiso . . . . . . C41 C 0.2084(12) 0.1165(9) 0.3952(8) 0.050(3) 1.0000 Uiso . . . . . . C42 C 0.1978(11) 0.1049(9) 0.5060(8) 0.050(3) 1.0000 Uiso . . . . . . H11 H 0.4941 0.6215 0.8867 0.0666 1.0000 Uiso . . . . . . H21 H 0.6470 0.5259 0.8476 0.0683 1.0000 Uiso . . . . . . H31 H 0.5593 0.3313 0.7555 0.0645 1.0000 Uiso . . . . . . H61 H 0.2508 0.5250 0.8399 0.0609 1.0000 Uiso . . . . . . H121 H 0.5633 0.1782 0.6374 0.1082 1.0000 Uiso . . . . . . H131 H 0.6151 0.0108 0.6769 0.1435 1.0000 Uiso . . . . . . H141 H 0.4368 -0.1662 0.7745 0.1493 1.0000 Uiso . . . . . . H151 H 0.2040 -0.1806 0.8241 0.1056 1.0000 Uiso . . . . . . H191 H 0.0004 -0.2203 0.8804 0.0724 1.0000 Uiso . . . . . . H201 H -0.2086 -0.3151 0.9991 0.0817 1.0000 Uiso . . . . . . H211 H -0.3629 -0.2178 1.0375 0.0769 1.0000 Uiso . . . . . . H221 H -0.3093 -0.0262 0.9602 0.0730 1.0000 Uiso . . . . . . H261 H -0.3019 0.1451 0.9654 0.0967 1.0000 Uiso . . . . . . H271 H -0.3184 0.3337 0.9953 0.1193 1.0000 Uiso . . . . . . H281 H -0.1473 0.5180 0.9054 0.1280 1.0000 Uiso . . . . . . H291 H 0.0481 0.5168 0.7871 0.1017 1.0000 Uiso . . . . . . H321 H 0.2561 0.4993 0.6045 0.1201 1.0000 Uiso . . . . . . H331 H 0.2237 0.5277 0.4226 0.1709 1.0000 Uiso . . . . . . H341 H 0.0163 0.3831 0.3458 0.1753 1.0000 Uiso . . . . . . H351 H -0.1457 0.1974 0.4352 0.1771 1.0000 Uiso . . . . . . H361 H -0.1085 0.1692 0.6135 0.1147 1.0000 Uiso . . . . . . H381 H 0.4788 0.3705 0.5533 0.0694 1.0000 Uiso . . . . . . H391 H 0.4853 0.3870 0.3665 0.0796 1.0000 Uiso . . . . . . H401 H 0.3139 0.2273 0.2657 0.0650 1.0000 Uiso . . . . . . H411 H 0.1359 0.0471 0.3551 0.0714 1.0000 Uiso . . . . . . H421 H 0.1223 0.0288 0.5426 0.0644 1.0000 Uiso . . . . . . _refine_ls_extinction_method 'None' _oxford_refine_ls_scale 2.045