#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2104534.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_2104534 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 'C44 H34 Ir N6, 3(P F6), 2(C2 H3 N)' _chemical_formula_sum 'C48 H40 F18 Ir N8 P3' _chemical_formula_weight 1356.01 _chemical_name_systematic ; bis(4'-(4-Methylphenyl)-2,2':6'2"-terpyridine-N,N',N")-iridium tris(hexa- fluorophosphate) acetonitrile solvate. ; _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 _cell_angle_beta 105.5450(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.7995(5) _cell_length_b 16.4658(5) _cell_length_c 21.5521(7) _cell_measurement_reflns_used 23513 _cell_measurement_temperature 296.2 _cell_measurement_theta_max 30.5 _cell_measurement_theta_min 1.9 _cell_volume 5059.8(3) _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.780 _exptl_crystal_description block _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _[local]_cod_data_source_file bk5088.cif _[local]_cod_data_source_block YIDGAU _[local]_cod_cif_authors_sg_H-M C2/c _[local]_cod_chemical_formula_sum_orig 'C48 H40 F18 Ir N8 P3 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,1/2+z 1/2+x,1/2+y,z 1/2+x,1/2-y,1/2+z -x,-y,-z -x,y,1/2-z 1/2-x,1/2-y,-z 1/2-x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir1 Ir 0.0 0.28711 0.25 1 P1 P 0.2774 -0.0104 0.0430 1 P2 P 0.0 -0.0610 0.25 1 F1 F 0.174 -0.026 0.0434 1 F2 F 0.252 -0.016 -0.0324 1 F3 F 0.258 0.083 0.041 1 F4 F 0.382 0.006 0.042 1 F5 F 0.306 -0.006 0.1184 1 F6 F 0.296 -0.1039 0.0464 1 F7 F -0.040 -0.062 0.3104 1 F8 F 0.071 0.005 0.282 1 F9 F -0.070 -0.130 0.221 1 N1 N -0.022 0.200 0.3127 1 N2 N 0.126 0.284 0.312 1 N3 N 0.068 0.375 0.2109 1 N4 N 0.667 0.167 0.261 1 C1 C -0.104 0.162 0.310 1 C2 C -0.108 0.103 0.355 1 C3 C -0.030 0.086 0.406 1 C4 C 0.053 0.124 0.408 1 C5 C 0.056 0.180 0.362 1 C6 C 0.142 0.228 0.360 1 C7 C 0.232 0.218 0.400 1 C8 C 0.306 0.263 0.389 1 C9 C 0.286 0.319 0.338 1 C10 C 0.196 0.328 0.300 1 C11 C 0.402 0.252 0.430 1 C12 C 0.428 0.180 0.463 1 C13 C 0.516 0.172 0.502 1 C14 C 0.585 0.231 0.512 1 C15 C 0.559 0.304 0.478 1 C16 C 0.470 0.312 0.437 1 C17 C 0.682 0.221 0.556 1 C18 C 0.161 0.382 0.244 1 C19 C 0.218 0.439 0.224 1 C20 C 0.178 0.488 0.170 1 C21 C 0.085 0.480 0.138 1 C22 C 0.031 0.423 0.160 1 C23 C 0.622 0.174 0.296 1 C24 C 0.572 0.188 0.338 1 H1 H -0.1587 0.1766 0.2760 1 H2 H -0.1666 0.0736 0.3512 1 H3 H -0.0338 0.0456 0.4370 1 H4 H 0.1088 0.1123 0.4410 1 H5 H 0.2419 0.1820 0.4358 1 H6 H 0.3363 0.3505 0.3289 1 H7 H 0.3831 0.1370 0.4592 1 H8 H 0.5317 0.1205 0.5262 1 H9 H 0.6040 0.3476 0.4819 1 H10 H 0.4524 0.3630 0.4139 1 H11 H 0.2836 0.4445 0.2476 1 H12 H 0.2166 0.5275 0.1572 1 H13 H 0.0580 0.5126 0.1022 1 H14 H -0.0338 0.4179 0.1378 1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 N1 2.0555 . . yes Ir1 N2 1.9824 . . yes Ir1 N3 2.0668 . . yes Ir1 N1 2.0555 . 2_555 yes Ir1 N2 1.9824 . 2_555 yes Ir1 N3 2.0668 . 2_555 yes P1 F5 1.5673 . . yes P1 F6 1.5622 . . yes P1 F2 1.5694 . . yes P1 F3 1.5629 . . yes P1 F1 1.5540 . . yes P1 F4 1.5772 . . yes P2 F7 1.5679 . . yes P2 F8 1.5402 . . yes P2 F9 1.5517 . . yes P2 F7 1.5679 . 2_555 yes P2 F8 1.5402 . 2_555 yes P2 F9 1.5517 . 2_555 yes N1 C5 1.3829 . . yes N1 C1 1.3527 . . yes N2 C6 1.3584 . . yes N2 C10 1.3448 . . yes N3 C18 1.3749 . . yes N3 C22 1.3439 . . yes N4 C23 1.1380 . . yes C1 C2 1.3852 . . no C2 C3 1.3925 . . no C3 C4 1.3689 . . no C4 C5 1.3633 . . no C5 C6 1.5086 . . no C6 C7 1.3889 . . no C7 C8 1.3942 . . no C8 C9 1.4041 . . no C8 C11 1.4694 . . no C9 C10 1.3719 . . no C10 C18 1.4766 . . no C11 C12 1.3830 . . no C11 C16 1.3893 . . no C12 C13 1.3540 . . no C13 C14 1.3839 . . no C14 C17 1.5025 . . no C14 C15 1.4067 . . no C15 C16 1.3817 . . no C18 C19 1.4047 . . no C19 C20 1.4095 . . no C20 C21 1.3706 . . no C21 C22 1.3955 . . no C1 H1 0.9700 . . no C2 H2 0.9800 . . no C3 H3 0.9600 . . no C4 H4 0.9500 . . no C7 H5 0.9500 . . no C9 H6 0.9700 . . no C12 H7 0.9600 . . no C13 H8 0.9900 . . no C15 H9 0.9700 . . no C16 H10 0.9800 . . no C19 H11 0.9700 . . no C20 H12 0.9500 . . no C21 H13 0.9400 . . no C22 H14 0.9500 . . no C23 C24 1.3338 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ir1 N2 79.92 . . . yes N1 Ir1 N3 159.53 . . . yes N1 Ir1 N1 91.50 . . 2_555 yes N1 Ir1 N2 97.99 . . 2_555 yes N1 Ir1 N3 92.31 . . 2_555 yes N2 Ir1 N3 79.63 . . . yes N1 Ir1 N2 97.99 2_555 . . yes N2 Ir1 N2 177.04 . . 2_555 yes N2 Ir1 N3 102.48 . . 2_555 yes N1 Ir1 N3 92.31 2_555 . . yes N2 Ir1 N3 102.48 2_555 . . yes N3 Ir1 N3 91.11 . . 2_555 yes N1 Ir1 N2 79.92 2_555 . 2_555 yes N1 Ir1 N3 159.53 2_555 . 2_555 yes N2 Ir1 N3 79.63 2_555 . 2_555 yes F2 P1 F4 87.68 . . . yes F2 P1 F5 178.13 . . . yes F2 P1 F6 88.91 . . . yes F3 P1 F4 90.28 . . . yes F3 P1 F5 88.84 . . . yes F3 P1 F6 178.71 . . . yes F4 P1 F5 90.74 . . . yes F4 P1 F6 90.47 . . . yes F5 P1 F6 90.10 . . . yes F1 P1 F2 91.89 . . . yes F1 P1 F3 89.36 . . . yes F1 P1 F4 179.43 . . . yes F1 P1 F5 89.69 . . . yes F1 P1 F6 89.90 . . . yes F2 P1 F3 92.18 . . . yes F8 P2 F8 90.25 . . 2_555 yes F8 P2 F9 91.98 . . 2_555 yes F7 P2 F9 91.02 2_555 . . yes F8 P2 F9 91.98 2_555 . . yes F9 P2 F9 85.86 . . 2_555 yes F7 P2 F8 89.98 2_555 . 2_555 yes F7 P2 F9 88.10 2_555 . 2_555 yes F8 P2 F9 177.08 2_555 . 2_555 yes F7 P2 F8 90.87 2_555 . . yes F7 P2 F8 89.98 . . . yes F7 P2 F9 88.10 . . . yes F7 P2 F7 178.80 . . 2_555 yes F7 P2 F8 90.87 . . 2_555 yes F7 P2 F9 91.02 . . 2_555 yes F8 P2 F9 177.08 . . . yes C1 N1 C5 118.52 . . . yes Ir1 N1 C1 126.36 . . . yes Ir1 N1 C5 115.12 . . . yes C6 N2 C10 121.74 . . . yes Ir1 N2 C6 118.12 . . . yes Ir1 N2 C10 119.37 . . . yes C18 N3 C22 120.43 . . . yes Ir1 N3 C18 112.10 . . . yes Ir1 N3 C22 127.46 . . . yes N1 C1 C2 120.03 . . . yes C1 C2 C3 120.78 . . . no C2 C3 C4 118.69 . . . no C3 C4 C5 119.35 . . . no N1 C5 C6 112.97 . . . yes C4 C5 C6 124.56 . . . no N1 C5 C4 122.45 . . . yes N2 C6 C7 119.71 . . . yes C5 C6 C7 126.60 . . . no N2 C6 C5 113.65 . . . yes C6 C7 C8 119.86 . . . no C9 C8 C11 121.24 . . . no C7 C8 C11 120.61 . . . no C7 C8 C9 118.15 . . . no C8 C9 C10 120.36 . . . no N2 C10 C18 111.22 . . . yes C9 C10 C18 128.66 . . . no N2 C10 C9 120.11 . . . yes C12 C11 C16 117.39 . . . no C8 C11 C12 120.39 . . . no C8 C11 C16 122.22 . . . no C11 C12 C13 119.43 . . . no C12 C13 C14 125.12 . . . no C13 C14 C15 115.55 . . . no C13 C14 C17 124.17 . . . no C15 C14 C17 120.27 . . . no C14 C15 C16 119.70 . . . no C11 C16 C15 122.70 . . . no N3 C18 C19 119.79 . . . yes C10 C18 C19 123.04 . . . no N3 C18 C10 117.18 . . . yes C18 C19 C20 118.81 . . . no C19 C20 C21 120.22 . . . no C20 C21 C22 118.88 . . . no N3 C22 C21 121.85 . . . yes N1 C1 H1 119.00 . . . no C2 C1 H1 121.00 . . . no C3 C2 H2 120.00 . . . no C1 C2 H2 119.00 . . . no C2 C3 H3 120.00 . . . no C4 C3 H3 121.00 . . . no C3 C4 H4 121.00 . . . no C5 C4 H4 119.00 . . . no C8 C7 H5 121.00 . . . no C6 C7 H5 119.00 . . . no C10 C9 H6 120.00 . . . no C8 C9 H6 120.00 . . . no C11 C12 H7 120.00 . . . no C13 C12 H7 121.00 . . . no C12 C13 H8 117.00 . . . no C14 C13 H8 117.00 . . . no C16 C15 H9 120.00 . . . no C14 C15 H9 120.00 . . . no C11 C16 H10 118.00 . . . no C15 C16 H10 119.00 . . . no C20 C19 H11 121.00 . . . no C18 C19 H11 120.00 . . . no C19 C20 H12 119.00 . . . no C21 C20 H12 121.00 . . . no C22 C21 H13 121.00 . . . no C20 C21 H13 121.00 . . . no C21 C22 H14 119.00 . . . no N3 C22 H14 120.00 . . . no N4 C23 C24 175.55 . . . yes _cod_database_code 2104534