#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010285.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_2010285 loop_ _publ_author_name 'Barkigia, K.M.' 'Gottfried, D.S.' _publ_section_title ; A new crystal form of methyl bacteriopheophorbide a ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2069 _journal_page_last 2072 _journal_paper_doi 10.1107/S0108270194004786 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C36 H40 N4 O6' _chemical_formula_sum 'C36 H40 N4 O6' _chemical_formula_weight 624.74 _space_group_IT_number 1 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 84.87(4) _cell_angle_beta 89.04(6) _cell_angle_gamma 69.85(4) _cell_formula_units_Z 1 _cell_length_a 7.170(4) _cell_length_b 8.057(2) _cell_length_c 14.953(14) _cell_measurement_reflns_used 25 _cell_measurement_temperature 200 _cell_measurement_theta_max 21 _cell_measurement_theta_min 9 _cell_volume 807.6(9) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w-2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 3451 _diffrn_reflns_theta_max 75 _diffrn_standards_decay_% 1.1 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.678 _exptl_absorpt_correction_T_max 0.938 _exptl_absorpt_correction_T_min 0.814 _exptl_absorpt_correction_type analytical _exptl_crystal_colour 'blackish green' _exptl_crystal_density_diffrn 1.29 _exptl_crystal_description 'thin plate' _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.44 _refine_diff_density_min -0.25 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.85 _refine_ls_hydrogen_treatment 'All H-atomparameters included but not refined' _refine_ls_number_parameters 412 _refine_ls_number_reflns 2998 _refine_ls_R_factor_obs 0.076 _refine_ls_shift/esd_max '< 0.01' _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.05F^2^)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.092 _reflns_number_observed 2998 _reflns_number_total 3451 _reflns_observed_criterion F~o~>3\s(F~o~) _[local]_cod_data_source_file ha1097.cif _[local]_cod_data_source_block ha1097_structure_1_of_1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.05F^2^)^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.05F^2^)^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 807.5(12) _cod_database_code 2010285 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 .2540(10) .5456(7) -.0020(5) O2 .1430(10) .1966(8) -.0992(5) O3 .3080(10) .3349(8) -.1893(5) O4 .8780(10) -.1467(9) -.3198(6) O5 .8390(10) .1175(8) -.2720(5) O6 .8140(10) -.9057(8) .4281(5) N1 .661 -.510 .208 N2 .4450(10) -.2183(7) .3308(5) N3 .4160(10) .0288(7) .1871(5) N4 .6340(10) -.2451(7) .0580(5) C1 .7610(10) -.6174(9) .1444(6) C2 .8320(10) -.7948(9) .1881(6) C3 .7780(10) -.7882(9) .2760(6) C4 .6670(10) -.6021(9) .2905(6) C5 .5870(10) -.5384(9) .3694(6) C6 .4840(10) -.3620(10) .3893(6) C7 .4080(10) -.3230(10) .4823(6) C8 .3160(10) -.1180(10) .4742(6) C9 .3490(10) -.0700(9) .3770(6) C10 .2870(10) .1000(10) .3364(6) C11 .3180(10) .1517(9) .2467(6) C12 .2550(10) .3236(9) .1981(6) C13 .3200(10) .2971(9) .1114(6) C14 .4190(10) .1134(9) .1043(6) C15 .4940(10) .0685(9) .0203(6) C16 .6040(10) -.0991(9) -.0043(6) C17 .7100(10) -.1421(9) -.0905(6) C18 .7730(10) -.3495(9) -.0823(6) C19 .7350(10) -.3889(9) .0155(6) C20 .7930(10) -.5645(9) .0577(6) C21 .9520(10) -.9523(9) .1390(6) C22 .8210(10) -.9306(9) .3502(6) C23 .876(2) -1.1210(10) .3248(7) C24 .263(2) -.4130(10) .5148(7) C25 .4210(10) -.0360(10) .5410(6) C26 .378(2) -.0780(10) .6375(7) C27 .1430(10) .4948(9) .2361(6) C28 .3260(10) .3869(9) .0247(6) C29 .4340(10) .2403(9) -.0405(6) C30 .8920(10) -.0872(9) -.0935(6) C31 1.0200(10) -.1310(10) -.1781(6) C32 .651(2) -.4120(10) -.1471(7) C33 .2810(10) .2500(10) -.1123(6) C34 .158(2) .3690(10) -.2574(7) C35 .9120(10) -.0620(10) -.2612(7) C36 .733(2) .2030(10) -.3518(9) HN1 .595 -.385 .197 HN3 .475 -.098 .201 H5 .605 -.627 .419 H10 .216 .191 .374 H20 .860 -.658 .019 H7 .516 -.376 .527 H8 .178 -.075 .491 H29 .552 .250 -.072 H17 .632 -.085 -.144 H18 .909 -.411 -.101 H21A .992 -1.061 .178 H21B .881 -.967 .089 H21C 1.075 -.939 .116 H23A .902 -1.206 .376 H23B .770 -1.134 .290 H23C .993 -1.153 .287 H24A .219 -.386 .573 H24B .147 -.369 .474 H24C .316 -.539 .512 H25A .376 .091 .528 H25B .562 -.081 .532 H26A .441 -.030 .677 H26B .237 -.033 .647 H26C .422 -.205 .651 H27A .120 .590 .190 H27B .019 .493 .258 H27C .218 .514 .284 H34A .192 .431 -.311 H34B .150 .261 -.275 H34C .034 .441 -.237 H30A .975 -.148 -.042 H30B .853 .037 -.089 H31A 1.081 -.257 -.177 H31B 1.125 -.081 -.175 H36A .689 .329 -.351 H36B .814 .172 -.404 H36C .618 .170 -.359 H32A .680 -.389 -.208 H32B .682 -.540 -.136 H32C .514 -.357 -.137 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 C1 N1 C4 112.2(8) yes C6 N2 C9 107.8(8) yes C11 N3 C14 109.9(7) yes C16 N4 C19 106.4(8) yes N1 C1 C2 106.2(8) yes N1 C4 C3 105.1(8) yes N2 C6 C7 114.0(8) yes N2 C9 C8 112.9(8) yes N3 C11 C12 107.5(9) yes N3 C14 C13 107.0(8) yes N4 C16 C17 114.2(7) yes N4 C19 C18 114.5(7) yes N1 C1 C20 126.4(8) yes N1 C4 C5 128.4(8) yes N2 C6 C5 125.2(9) yes N2 C9 C10 122.9(9) yes N3 C11 C10 121.9(8) yes N3 C14 C15 137.6(8) yes N4 C16 C15 118.9(8) yes N4 C19 C20 123.0(9) yes C4 C5 C6 129.9(9) yes C9 C10 C11 126.5(8) yes C14 C15 C16 127.4(8) yes C19 C20 C1 127.8(8) yes C1 C2 C3 108.7(8) yes C2 C3 C4 107.9(8) yes C6 C7 C8 103.0(8) yes C7 C8 C9 102.3(8) yes C11 C12 C13 106.2(8) yes C12 C13 C14 109.5(8) yes C16 C17 C18 101.3(7) yes C17 C18 C19 101.8(7) yes C2 C1 C20 127.4(8) yes C3 C4 C5 126.5(9) yes C5 C6 C7 120.8(9) yes C8 C9 C10 124.3(8) yes C10 C11 C12 130.5(8) yes C13 C14 C15 115.4(8) yes C15 C16 C17 126.8(8) yes C18 C19 C20 122.4(8) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C1 . . 1.369(11) yes N1 C4 . . 1.375(11) yes N2 C6 . . 1.340(12) yes N2 C9 . . 1.394(10) yes N3 C11 . . 1.389(12) yes N3 C14 . . 1.362(12) yes N4 C16 . . 1.391(11) yes N4 C19 . . 1.345(11) yes C1 C2 . . 1.440(12) yes C3 C4 . . 1.469(12) yes C6 C7 . . 1.506(14) yes C8 C9 . . 1.506(14) yes C11 C12 . . 1.432(13) yes C13 C14 . . 1.417(11) yes C16 C17 . . 1.491(13) yes C18 C19 . . 1.510(13) yes C2 C3 . . 1.364(14) yes C7 C8 . . 1.549(13) yes C12 C13 . . 1.379(14) yes C17 C18 . . 1.566(11) yes C4 C5 . . 1.367(13) yes C5 C6 . . 1.411(12) yes C9 C10 . . 1.373(13) yes C10 C11 . . 1.405(14) yes C14 C15 . . 1.387(14) yes C15 C16 . . 1.387(11) yes C19 C20 . . 1.420(12) yes C20 C1 . . 1.369(13) yes C13 C28 . . 1.436(14) yes C15 C29 . . 1.518(12) yes C28 C29 . . 1.578(12) yes C28 O1 . . 1.233(10) yes C2 C21 . . 1.511(12) no C22 O6 . . 1.197(12) no C7 C24 . . 1.512(17) no C25 C26 . . 1.504(15) no C28 O1 . . 1.233(10) no C3 C22 . . 1.477(13) no C22 C23 . . 1.531(12) no C8 C25 . . 1.577(14) no C12 C27 . . 1.494(12) no C29 C33 . . 1.522(14) no C33 O3 . . 1.330(12) no C17 C30 . . 1.518(14) no C31 C35 . . 1.439(15) no C35 O5 . . 1.354(12) no C18 C32 . . 1.543(16) no C33 O2 . . 1.215(13) no C34 O3 . . 1.429(14) no C30 C31 . . 1.543(14) no C35 O4 . . 1.232(12) no C36 O5 . . 1.414(15) no