#------------------------------------------------------------------------------ #$Date: 2016-01-31 01:19:23 +0000 (Sun, 31 Jan 2016) $ #$Revision: 175328 $ #$URL: svn://www.crystallography.net/cod/cif/5/00/00/5000048.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_5000048 loop_ _publ_author_name 'Chow, H.-C.' 'Serlin, R.' 'Strouse, C. E.' _publ_section_title ; Crystal and Molecular Structure and Absolute Configuration of Ethyl Chlorophyllide a Dihydrate. Model for the Different Spectral Forms of Chlorophyll a ; _journal_issue 25 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 7230 _journal_page_last 7237 _journal_paper_doi 10.1021/ja00858a006 _journal_volume 97 _journal_year 1975 _chemical_formula_sum 'C37 H42 Mg N4 O7' _space_group_IT_number 144 _symmetry_cell_setting hexagonal _symmetry_Int_Tables_number 144 _symmetry_space_group_name_Hall 'P 31' _symmetry_space_group_name_H-M 'P 31' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 8.859(1) _cell_length_b 8.859(1) _cell_length_c 38.119(5) _cod_chemical_formula_sum_orig 'C37 H42 Mg1 N4 O7' _cod_database_code 5000048 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,1/3+z 3 -x+y,-x,2/3+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.08760 -0.49950 -0.15530 C2 C -0.15020 0.03900 -0.20560 C3 C -0.24920 -0.04240 -0.17520 C4 C -0.38160 -0.01950 -0.15950 C5 C -0.44220 -0.13760 -0.13130 C6 C -0.34380 -0.22360 -0.13060 C7 C -0.38520 -0.34440 -0.10360 C8 C -0.30910 -0.44320 -0.09770 C9 C -0.34860 -0.57420 -0.06830 C10 C -0.19900 -0.61680 -0.07200 C11 C -0.12360 -0.53920 -0.10780 C12 C 0.20800 -0.54200 -0.17240 C13 C -0.00410 -0.57160 -0.12450 C14 C 0.25090 -0.67530 -0.15930 C15 C 0.39790 -0.44450 -0.22630 C16 C 0.51500 -0.31970 -0.24440 C17 C 0.29120 0.05210 -0.29010 C18 C 0.03220 0.19740 -0.27690 C19 C -0.12200 0.10580 -0.30060 C20 C -0.43800 0.10500 -0.17120 C21 C -0.56350 -0.20380 -0.10290 C22 C -0.53100 -0.33950 -0.08280 C23 C 0.27320 -0.44150 -0.20110 C24 C -0.52850 -0.73810 -0.07160 C25 C -0.57110 -0.85900 -0.03980 C26 C -0.06390 -0.53740 -0.04360 C27 C -0.49040 -0.27980 -0.04540 C28 C -0.62520 -0.28360 0.00860 C29 C -0.61760 -0.78830 -0.00870 C30 C -0.55870 -0.70140 0.05110 C31 C -0.42550 -0.66760 0.07760 C32 C 0.19550 -0.32810 -0.20240 C33 C 0.22160 -0.20790 -0.22770 C34 C 0.14240 -0.10340 -0.23070 C35 C 0.17050 0.01610 -0.25970 C36 C 0.06250 0.08130 -0.25380 C37 C -0.02770 0.00700 -0.22070 H1 H -0.16350 0.13670 -0.21630 H2 H 0.21910 -0.09520 -0.11250 H3 H 0.09330 -0.00530 -0.10460 H4 H 0.03450 0.10510 -0.05200 H5 H -0.11120 -0.03030 -0.06380 H6 H -0.35290 -0.52080 -0.04390 H7 H -0.22920 -0.72960 -0.07920 H8 H 0.02380 -0.65820 -0.11270 H9 H 0.38110 -0.62840 -0.15820 H10 H 0.19920 -0.78280 -0.17520 H11 H 0.20220 -0.71810 -0.13480 H12 H 0.38680 -0.56510 -0.22820 H13 H 0.59630 -0.33590 -0.26030 H14 H 0.53120 -0.19860 -0.24180 H15 H 0.38180 0.01840 -0.28440 H16 H 0.34650 0.17360 -0.29770 H17 H 0.22030 -0.02650 -0.31120 H18 H 0.13820 0.26930 -0.29210 H19 H 0.01290 0.28290 -0.26220 H20 H -0.09430 0.05270 -0.32210 H21 H -0.16550 0.18370 -0.31030 H22 H -0.22490 0.00410 -0.28830 H23 H -0.56040 0.06780 -0.16120 H24 H -0.44790 0.10530 -0.19740 H25 H -0.35820 0.22720 -0.16280 H26 H -0.62120 -0.45070 -0.08470 H27 H -0.53460 -0.80180 -0.09370 H28 H -0.62240 -0.70330 -0.07280 H29 H -0.46430 -0.86950 -0.03450 H30 H -0.66930 -0.97970 -0.04610 H31 H -0.03870 -0.41550 -0.03790 H32 H 0.04750 -0.53310 -0.05000 H33 H -0.10700 -0.60780 -0.02050 H34 H -0.56900 -0.15240 0.00720 H35 H -0.55110 -0.31580 0.02220 H36 H -0.74340 -0.33390 0.01860 H37 H -0.67440 -0.78770 0.06050 H38 H -0.55580 -0.58860 0.04590 H39 H -0.30830 -0.63550 0.06570 H40 H -0.46030 -0.77290 0.09230 H41 H -0.40360 -0.56670 0.09300 H42 H 0.30810 -0.19300 -0.24720 Mg1 Mg -0.03950 -0.23390 -0.15900 N1 N 0.08370 -0.36880 -0.17410 N2 N 0.02340 -0.10690 -0.20760 N3 N -0.22710 -0.16770 -0.15700 N4 N -0.18090 -0.43380 -0.12000 O1 O -0.67470 -0.16920 -0.09270 O2 O -0.35090 -0.18190 -0.03390 O3 O -0.63750 -0.34640 -0.02670 O4 O -0.74000 -0.76300 -0.00850 O5 O -0.51850 -0.76720 0.01920 O6 O 0.12440 -0.06230 -0.12260 O7 O -0.00310 0.04320 -0.06650 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Mg 1.10 N 0.68 O 0.68