#------------------------------------------------------------------------------ #$Date: 2017-11-16 10:54:12 +0200 (Thu, 16 Nov 2017) $ #$Revision: 203232 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548061.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_1548061 loop_ _publ_author_name 'Amandine Cadiau' _publ_section_title ; From hybrid fluoroaluminates to porous fluorinated materials type MOF : crystallochemistry and spectroscopic studies ; _journal_name_full 'Ph.D. Thesis, Le Mans' _journal_page_first 1 _journal_year 2010 _chemical_formula_moiety 'Al F4, C2 H4 N3' _chemical_formula_sum 'C2 H4 Al F4 N3' _chemical_formula_weight 173.06 _space_group_IT_number 175 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-P 6' _symmetry_space_group_name_H-M 'P 6/m' _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _cell_formula_units_Z 6 _cell_length_a 17.4385(4) _cell_length_b 17.4385(4) _cell_length_c 3.64373(10) _cell_measurement_temperature 296 _cell_volume 959.61(4) _computing_cell_refinement 'McMaille (Le Bail, 2004)' _computing_data_collection 'DIFFRAC-AT (Siemens & Socabim, 1993)' _computing_molecular_graphics 'DIAMOND (Brandenburg,1999)' _computing_publication_material 'PLATON (Spek, 2009)' _computing_structure_refinement 'FULLPROF (Rodriguez-Carvajal, 1993)' _computing_structure_solution 'ESPOIR (Le Bail, 2001)' _diffrn_ambient_temperature 296 _diffrn_measurement_device_type 'PanAlytical MPD' _diffrn_measurement_method 'step scan' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_source 'X-ray tube' _diffrn_source_target Cu _exptl_absorpt_coefficient_mu 3.072 _exptl_crystal_density_diffrn 1.797 _exptl_crystal_F_000 516 _pd_char_colour white _pd_char_particle_morphology 'Fine powder' _pd_meas_2theta_range_inc 0.016711 _pd_meas_2theta_range_max 130.00000 _pd_meas_2theta_range_min 8.00000 _pd_meas_number_of_points 7541 _pd_meas_scan_method step _pd_proc_ls_prof_R_factor 2.8787 _pd_proc_ls_prof_wR_expected 0.7476 _pd_proc_ls_prof_wR_factor 4.2327 _refine_ls_goodness_of_fit_all 5.66 _refine_ls_number_parameters 83 _refine_ls_number_reflns 648 _refine_ls_number_restraints 25 _refine_ls_R_I_factor 6.3551 _refine_ls_shift/su_max 0.03 _refine_ls_shift/su_mean 0.0 _cod_data_source_file dehydrated.cif _cod_data_source_block dehydrated _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius ; _cod_original_cell_volume 959.61(6) _cod_database_code 1548061 _pd_proc_ls_prof_cr_factor 12.6435 _pd_proc_ls_prof_cwr_factor 12.4554 _pd_proc_ls_prof_cwr_expected 2.2000 _pd_proc_ls_prof_chi2 32.0521 loop_ _symmetry_equiv_pos_as_xyz x,y,z x-y,x,z -y,x-y,z -x,-y,z -x+y,-x,z y,-x+y,z -x,-y,-z -x+y,-x,-z y,-x+y,-z x,y,-z x-y,x,-z -y,x-y,-z loop_ _atom_site_label _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_type_symbol AL1 0.66345(19) 0.44919(14) 0.00000 0.0167(7) 1.00000 Uiso Al F1 0.58121(19) 0.3324(3) 0.00000 0.0170(7) 1.00000 Uiso F F2 0.57780(18) 0.4769(2) 0.00000 0.0170(7) 1.00000 Uiso F F3 0.74692(20) 0.5626(2) 0.00000 0.0170(7) 1.00000 Uiso F F4 0.6638(3) 0.4459(2) 0.50000 0.0170(7) 1.00000 Uiso F N1 0.3804(2) 0.2726(2) 0.6087(9) 0.0492(15) 0.50000 Uiso N N2 0.2920(2) 0.2410(2) 0.5729(8) 0.0492(15) 0.50000 Uiso N N3 0.3697(2) 0.3731(2) 0.3374(2) 0.0492(15) 0.50000 Uiso N C1 0.2882(2) 0.3029(2) 0.3949(3) 0.0492(15) 0.50000 Uiso C C2 0.4267(2) 0.3505(2) 0.4614(3) 0.0492(15) 0.50000 Uiso C H1 0.3978(2) 0.2414(2) 0.7168(4) 0.0492(15) 0.50000 Uiso H H2 0.2341(2) 0.3019(2) 0.3238(6) 0.0492(15) 0.50000 Uiso H H3 0.3803(2) 0.4220(2) 0.2615(7) 0.0492(15) 0.50000 Uiso H H4 0.4854(2) 0.3849(2) 0.4546(5) 0.0492(15) 0.50000 Uiso H loop_ _atom_type_symbol _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_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source al 6.42020 3.03870 1.90020 0.74260 1.59360 31.54720 1.96460 85.08860 1.11510 0.20400 0.24600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760 0.06900 0.05300 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900 0.02900 0.01800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560 0.01700 0.00900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304 0.00000 0.00000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F1 Al1 F2 90.3(2) . . . yes F1 Al1 F3 178.0(3) . . . yes F1 Al1 F4 88.73(12) . . . yes F1 Al1 F4 88.73(12) . . 1_554 yes F1 Al1 F1 88.9(2) . . 5_665 yes F2 Al1 F3 91.7(2) . . . yes F2 Al1 F4 91.4(2) . . . yes F2 Al1 F4 91.4(2) . . 1_554 yes F1 Al1 F2 179.2(2) 5_665 . . yes F3 Al1 F4 91.22(12) . . . yes F3 Al1 F4 91.22(12) . . 1_554 yes F1 Al1 F3 89.1(2) 5_665 . . yes F4 Al1 F4 176.2(2) . . 1_554 yes F1 Al1 F4 88.6(2) 5_665 . . yes F1 Al1 F4 88.6(2) 5_665 . 1_554 yes Al1 F1 Al1 151.1(3) . . 3_655 yes Al1 F4 Al1 176.2(3) . . 1_556 yes N2 N1 C2 111.7(3) . . . yes N1 N2 C1 103.4(3) . . . yes C1 N3 C2 106.6(3) . . . yes C2 N1 H1 129.3(5) . . . no N2 N1 H1 119.0(4) . . . no C1 N3 H3 125.4(5) . . . no C2 N3 H3 127.7(5) . . . no N2 C1 N3 111.5(3) . . . yes N1 C2 N3 106.7(3) . . . yes N2 C1 H2 125.2(4) . . . no N3 C1 H2 123.3(3) . . . no N1 C2 H4 128.3(4) . . . no N3 C2 H4 125.0(4) . . . no 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 Al1 F1 1.812(5) . . yes Al1 F2 1.785(5) . . yes Al1 F3 1.775(4) . . yes Al1 F4 1.8229(2) . . yes Al1 F4 1.8229(2) . 1_554 yes Al1 F1 1.853(8) . 5_665 yes N1 N2 1.359(5) . . yes N1 C2 1.299(4) . . yes N2 C1 1.289(4) . . yes N3 C1 1.350(5) . . yes N3 C2 1.319(5) . . yes N1 H1 0.842(5) . . no N3 H3 0.825(4) . . no C1 H2 0.970(5) . . no C2 H4 0.891(5) . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N1 H1 F3 0.842(5) 1.795(5) 2.631(5) 172.3(3) 3_656 yes N3 H3 F2 0.825(4) 1.806(4) 2.607(4) 163.4(4) 4_665 yes N3 H3 F3 0.825(4) 2.549(5) 3.030(5) 118.5(4) 4_665 yes C1 H2 F3 0.970(5) 2.510(4) 3.063(4) 116.1(3) 4_665 yes C2 H4 F2 0.891(5) 2.309(3) 2.970(4) 131.0(2) . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag F2 Al1 F1 Al1 180.00 . . . 3_655 no F4 Al1 F1 Al1 -88.6(2) . . . 3_655 no F4 Al1 F1 Al1 88.6(2) 1_554 . . 3_655 no F1 Al1 F1 Al1 0.00 5_665 . . 3_655 no F1 Al1 F1 Al1 0.00 . . 5_665 5_665 no F3 Al1 F1 Al1 180.00 . . 5_665 5_665 no F4 Al1 F1 Al1 88.76(12) . . 5_665 5_665 no C2 N1 N2 C1 0.8(3) . . . . no N2 N1 C2 N3 2.2(3) . . . . no N1 N2 C1 N3 -3.5(3) . . . . no C2 N3 C1 N2 4.9(3) . . . . no C1 N3 C2 N1 -4.2(2) . . . . no