#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2104501.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_2104501 loop_ _publ_author_name 'Marsh, Richard E.' _publ_section_title ; Space groups P1 and Cc: how are they doing? ; _journal_coeditor_code BK5088 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 782 _journal_page_last 783 _journal_volume 65 _journal_year 2009 _chemical_formula_moiety 'C52 H52 Zn N16 O2, 2(N O3), 5(H2 O)' _chemical_formula_sum 'C52 H62 N18 O13 Zn' _chemical_formula_weight 1212.57 _chemical_name_systematic ; Diaqua-tetrakis(1-(4-imidazolylbenzyl)imidazole)-zinc(ii) dinitrate pentahydrate ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 104.6450(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 28.0328(5) _cell_length_b 12.6590(4) _cell_length_c 16.2020(4) _cell_measurement_temperature 200 _cell_volume 5562.8(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.448 _exptl_crystal_description needle _exptl_crystal_F_000 2536 _[local]_cod_data_source_file bk5088.cif _[local]_cod_data_source_block FENWUR _[local]_cod_cif_authors_sg_H-M C2/c _[local]_cod_chemical_formula_sum_orig 'C52 H62 Zn N18 O13' _cod_database_code 2104501 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, 1/2-z' '-x, -y, -z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '1/2-x, 1/2+y, 1/2-z' '1/2-x, 1/2-y, -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_occupancy Zn1 Zn .5 0.5 0.5 1 O1 O 0.4500 0.5994 0.4107 1 N1 N 0.8418 0.3742 0.4952 1 N2 N 0.9126 0.4120 0.5870 1 N3 N 0.6034 0.4342 0.3561 1 N4 N 0.5522 0.5046 0.4242 1 N5 N 0.2262 0.0158 0.2070 1 N6 N 0.1464 0.0338 0.1490 1 N7 N 0.4398 0.1973 0.4056 1 N8 N 0.4684 0.3606 0.4307 1 C1 C 0.7904 0.3720 0.4566 1 C2 C 0.7600 0.4550 0.4656 1 H1 H 0.7736 0.5148 0.4982 1 C3 C 0.7102 0.4524 0.4266 1 H2 H 0.6899 0.5106 0.4326 1 C4 C 0.6896 0.3652 0.3786 1 C5 C 0.7194 0.2806 0.3694 1 H3 H 0.7057 0.2208 0.3366 1 C6 C 0.7695 0.2848 0.4086 1 H4 H 0.7898 0.2271 0.4023 1 C7 C 0.8786 0.3259 0.4656 1 H5 H 0.8754 0.2838 0.4161 1 C8 C 0.9217 0.3542 0.5263 1 H6 H 0.9539 0.3338 0.5236 1 C9 C 0.8649 0.4232 0.5678 1 H7 H 0.8480 0.4618 0.6016 1 C10 C 0.6357 0.3576 0.3312 1 H8 H 0.6331 0.3662 0.2695 1 H9 H 0.6238 0.2860 0.3398 1 C11 C 0.5840 0.4265 0.4242 1 H10 H 0.5920 0.3727 0.4662 1 C12 C 0.5526 0.5650 0.3536 1 H11 H 0.5337 0.6272 0.3370 1 C13 C 0.5836 0.5222 0.3118 1 H12 H 0.5906 0.5482 0.2610 1 C14 C 0.2746 0.0374 0.2601 1 C15 C 0.3138 -0.0227 0.2510 1 H13 H 0.3086 -0.0778 0.2100 1 C16 C 0.3607 -0.0032 0.3012 1 H14 H 0.3874 -0.0454 0.2947 1 C17 C 0.3689 0.0768 0.3606 1 C18 C 0.3288 0.1367 0.3682 1 H15 H 0.3338 0.1920 0.4090 1 C19 C 0.2822 0.1180 0.3175 1 H16 H 0.2554 0.1612 0.3227 1 C20 C 0.1845 0.0716 0.2050 1 H17 H 0.1832 0.1312 0.2400 1 C21 C 0.1637 -0.0515 0.1126 1 H18 H 0.1444 -0.0952 0.0692 1 C22 C 0.2126 -0.0635 0.1486 1 H19 H 0.2334 -0.1167 0.1356 1 C23 C 0.4196 0.0944 0.4194 1 H20 H 0.4174 0.0894 0.4794 1 H21 H 0.4420 0.0381 0.4098 1 C24 C 0.4496 0.2780 0.4616 1 H22 H 0.4435 0.2760 0.5167 1 C25 C 0.4715 0.3310 0.3514 1 H23 H 0.4839 0.3738 0.3134 1 C26 C 0.4540 0.2302 0.3348 1 H24 H 0.4520 0.1909 0.2840 1 N9 N 0.6366 -0.2266 0.3699 1 O2 O 0.6688 -0.2590 0.4090 1 O3 O 0.6043 -0.1986 0.3838 1 O4 O 0.6361 -0.2421 0.2987 1 O5 O 0.4892 0.0372 0.6662 1 O6 O 0.4624 -0.2219 0.3235 1 O7 O 0.7461 -0.2299 0.4586 0.5 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 N4 91.26 . . yes O1 Zn1 N8 90.94 . . yes O1 Zn1 O1 180.00 . 3_666 yes O1 Zn1 N4 88.74 . 3_666 yes O1 Zn1 N8 89.06 . 3_666 yes N4 Zn1 N8 88.50 . . yes O1 Zn1 N4 88.74 3_666 . yes N4 Zn1 N4 180.00 . 3_666 yes N4 Zn1 N8 91.50 . 3_666 yes O1 Zn1 N8 89.06 3_666 . yes N4 Zn1 N8 91.50 3_666 . yes N8 Zn1 N8 180.00 . 3_666 yes O1 Zn1 N4 91.26 3_666 3_666 yes O1 Zn1 N8 90.94 3_666 3_666 yes N4 Zn1 N8 88.50 3_666 3_666 yes C1 N1 C7 126.95 . . yes C1 N1 C9 127.33 . . yes C7 N1 C9 105.71 . . yes C8 N2 C9 105.45 . . yes C10 N3 C11 125.93 . . yes C10 N3 C13 126.75 . . yes C11 N3 C13 107.11 . . yes Zn1 N4 C11 122.41 . . yes Zn1 N4 C12 130.01 . . yes C11 N4 C12 105.43 . . yes C14 N5 C20 126.26 . . yes C14 N5 C22 127.62 . . yes C20 N5 C22 106.12 . . yes C20 N6 C21 105.70 . . yes C23 N7 C24 126.45 . . yes C23 N7 C26 127.25 . . yes C24 N7 C26 106.27 . . yes Zn1 N8 C24 126.80 . . yes Zn1 N8 C25 126.88 . . yes C24 N8 C25 105.41 . . yes O2 N9 O4 109.00 . . yes O3 N9 O4 118.30 . . yes O2 N9 O3 131.45 . . yes C2 C1 C6 118.54 . . no N1 C1 C2 121.51 . . yes N1 C1 C6 119.95 . . yes C1 C2 C3 120.83 . . no C2 C3 C4 120.31 . . no C3 C4 C5 119.77 . . no C5 C4 C10 116.51 . . no C3 C4 C10 123.67 . . no C4 C5 C6 119.18 . . no C1 C6 C5 121.35 . . no N1 C7 C8 103.31 . . yes N2 C8 C7 112.08 . . yes N1 C9 N2 113.44 . . yes N3 C10 C4 115.40 . . yes N3 C11 N4 110.74 . . yes N4 C12 C13 109.67 . . yes N3 C13 C12 107.03 . . yes N5 C14 C15 119.32 . . yes N5 C14 C19 120.85 . . yes C15 C14 C19 119.80 . . no C14 C15 C16 120.35 . . no C15 C16 C17 120.59 . . no C16 C17 C23 120.84 . . no C16 C17 C18 117.95 . . no C18 C17 C23 121.10 . . no C17 C18 C19 121.41 . . no C14 C19 C18 119.86 . . no N5 C20 N6 111.95 . . yes N6 C21 C22 109.34 . . yes N5 C22 C21 106.88 . . yes N7 C23 C17 111.94 . . yes N7 C24 N8 112.13 . . yes N8 C25 C26 109.67 . . yes N7 C26 C25 106.51 . . yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 2.1484 . yes Zn1 N4 2.1358 . yes Zn1 N8 2.1579 . yes Zn1 O1 2.1484 3_666 yes Zn1 N4 2.1358 3_666 yes Zn1 N8 2.1579 3_666 yes O2 N9 1.0465 . yes O3 N9 1.0485 . yes O4 N9 1.1667 . yes N1 C7 1.3850 . yes N1 C1 1.4186 . yes N1 C9 1.3426 . yes N2 C8 1.3017 . yes N2 C9 1.3017 . yes N3 C10 1.4518 . yes N3 C11 1.3513 . yes N3 C13 1.3648 . yes N4 C11 1.3312 . yes N4 C12 1.3783 . yes N5 C22 1.3660 . yes N5 C14 1.4372 . yes N5 C20 1.3592 . yes N6 C20 1.3050 . yes N6 C21 1.3761 . yes N7 C23 1.4600 . yes N7 C26 1.3706 . yes N7 C24 1.3477 . yes N8 C24 1.3248 . yes N8 C25 1.3620 . yes C1 C2 1.3836 . no C1 C6 1.3915 . no C2 C3 1.3796 . no C3 C4 1.3891 . no C4 C5 1.3892 . no C4 C10 1.5150 . no C5 C6 1.3884 . no C7 C8 1.3980 . no C12 C13 1.3435 . no C14 C15 1.3748 . no C14 C19 1.3606 . no C15 C16 1.3821 . no C16 C17 1.3758 . no C17 C18 1.3870 . no C17 C23 1.5141 . no C18 C19 1.3765 . no C21 C22 1.3558 . no C25 C26 1.3691 . no C2 H1 0.9500 . no C3 H2 0.9500 . no C5 H3 0.9500 . no C6 H4 0.9500 . no C7 H5 0.9500 . no C8 H6 0.9500 . no C9 H7 0.9500 . no C10 H8 0.9900 . no C10 H9 0.9900 . no C11 H10 0.9500 . no C12 H11 0.9500 . no C13 H12 0.9500 . no C15 H13 0.9500 . no C16 H14 0.9500 . no C18 H15 0.9500 . no C19 H16 0.9500 . no C20 H17 0.9500 . no C21 H18 0.9500 . no C22 H19 0.9500 . no C23 H21 0.9900 . no C23 H20 0.9900 . no C24 H22 0.9500 . no C25 H23 0.9500 . no C26 H24 0.9500 . no