#------------------------------------------------------------------------------ #$Date: 2017-12-21 10:19:41 +0200 (Thu, 21 Dec 2017) $ #$Revision: 204443 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/85/1548524.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_1548524 loop_ _publ_author_name 'Liang Xin' 'Huai Sun' 'Ruren Xu' 'Wenfu Yan' _publ_section_title ; Origin of the structure-directing effect resulting in identical topological open-framework materials ; _journal_name_full 'Scientific Reports' _journal_page_first 14940 _journal_paper_doi 10.1038/srep14940 _journal_volume 5 _journal_year 2015 _chemical_formula_sum 'C3 H12 Al3 F N O13 P3' _chemical_formula_weight 462.99 _space_group_IT_number 2 _symmetry_cell_setting P-1 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 86.769(4) _cell_angle_beta 79.946(4) _cell_angle_gamma 87.846(4) _cell_formula_units_Z 2 _cell_length_a 9.1231(14) _cell_length_b 9.2411(14) _cell_length_c 9.3426(15) _cell_measurement_temperature 293(2) _cell_volume 774.0(2) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1002 _diffrn_reflns_av_sigmaI/netI 0.1243 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3826 _diffrn_reflns_theta_full 23.23 _diffrn_reflns_theta_max 23.23 _diffrn_reflns_theta_min 2.21 _exptl_absorpt_coefficient_mu 0.634 _exptl_absorpt_correction_T_max 0.326 _exptl_absorpt_correction_T_min 0.228 _exptl_absorpt_correction_type empirical _exptl_crystal_density_diffrn 1.987 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 468 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.606 _refine_diff_density_min -0.628 _refine_diff_density_rms 0.122 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.960 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 217 _refine_ls_number_reflns 2207 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.960 _refine_ls_R_factor_all 0.0933 _refine_ls_R_factor_gt 0.0560 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1298 _refine_ls_wR_factor_ref 0.1453 _reflns_number_gt 1455 _reflns_number_total 2207 _reflns_threshold_expression >2sigma(I) _cod_data_source_file CHA_isopropylamine.cif _cod_data_source_block ywfp-1 _cod_original_sg_symbol_H-M triclinic _cod_database_code 1548524 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Al1 Al 0.3574(2) 0.3472(2) 0.9242(2) 0.0141(5) Uani 1 1 d . . . Al2 Al 0.1334(2) -0.0578(2) 0.9095(2) 0.0140(5) Uani 1 1 d . . . Al3 Al 0.5989(2) -0.1335(2) 0.6575(2) 0.0162(5) Uani 1 1 d . . . P1 P 0.36798(19) 0.11816(19) 0.68108(19) 0.0139(4) Uani 1 1 d . . . P2 P 0.38414(19) -0.31421(19) 0.89036(19) 0.0141(5) Uani 1 1 d . . . P3 P -0.16703(19) -0.1559(2) 0.86237(18) 0.0144(5) Uani 1 1 d . . . O1 O 0.3639(5) 0.2535(5) 0.7679(5) 0.0196(11) Uani 1 1 d . . . O2 O 0.2441(5) 0.0167(5) 0.7404(5) 0.0191(11) Uani 1 1 d . . . O3 O 0.3560(5) 0.1694(5) 0.5255(4) 0.0178(11) Uani 1 1 d . . . O4 O 0.5197(5) 0.0403(5) 0.6806(5) 0.0232(12) Uani 1 1 d . . . O5 O 0.3454(5) -0.4713(5) 0.8750(5) 0.0208(12) Uani 1 1 d . . . O6 O 0.4766(5) -0.3103(5) 1.0115(5) 0.0260(13) Uani 1 1 d . . . O7 O 0.4774(5) -0.2615(5) 0.7462(5) 0.0223(12) Uani 1 1 d . . . O8 O 0.2442(5) -0.2245(5) 0.9297(5) 0.0183(11) Uani 1 1 d . . . O9 O -0.2086(5) -0.3048(5) 0.9404(5) 0.0207(12) Uani 1 1 d . . . O10 O -0.2367(5) -0.1418(5) 0.7248(5) 0.0218(12) Uani 1 1 d . . . O11 O -0.2338(5) -0.0389(5) 0.9652(5) 0.0176(11) Uani 1 1 d . . . O12 O 0.0008(5) -0.1480(5) 0.8134(5) 0.0166(11) Uani 1 1 d . . . OW1 O 0.0848(18) 0.8778(16) 0.5133(12) 0.211(7) Uani 1 1 d . . . F1 F -0.0021(4) -0.1056(4) 1.0820(4) 0.0171(9) Uani 1 1 d . . . C1 C 0.042(2) 0.5740(19) 0.292(3) 0.226(12) Uani 1 1 d . . . H1A H 0.0144 0.6053 0.2001 0.080 Uiso 1 1 calc . . . H1B H -0.0192 0.6245 0.3684 0.080 Uiso 1 1 calc . . . H1C H 0.0281 0.4716 0.3083 0.080 Uiso 1 1 calc . . . C2 C 0.2016(18) 0.6060(14) 0.2891(16) 0.112(5) Uani 1 1 d . . . H2 H 0.2605 0.5587 0.2057 0.080 Uiso 1 1 calc . . . C3 C 0.2729(17) 0.5645(18) 0.4211(19) 0.151(8) Uani 1 1 d . . . H3A H 0.3757 0.5905 0.4015 0.080 Uiso 1 1 calc . . . H3B H 0.2664 0.4619 0.4423 0.080 Uiso 1 1 calc . . . H3C H 0.2219 0.6150 0.5032 0.080 Uiso 1 1 calc . . . N1 N 0.2177(9) 0.7662(9) 0.2615(8) 0.054(2) Uani 1 1 d . . . H1D H 0.3128 0.7882 0.2560 0.080 Uiso 1 1 calc . . . H1E H 0.1622 0.8121 0.3340 0.080 Uiso 1 1 calc . . . H1F H 0.1878 0.7935 0.1781 0.080 Uiso 1 1 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Al1 0.0144(11) 0.0104(12) 0.0168(12) 0.0007(9) -0.0010(9) -0.0009(9) Al2 0.0110(11) 0.0120(12) 0.0178(11) 0.0011(9) 0.0006(9) -0.0002(9) Al3 0.0145(11) 0.0162(13) 0.0170(12) 0.0023(9) -0.0015(9) -0.0011(9) P1 0.0146(10) 0.0117(10) 0.0141(10) 0.0009(7) 0.0003(8) -0.0002(8) P2 0.0118(10) 0.0117(10) 0.0173(10) 0.0014(8) 0.0004(8) 0.0003(8) P3 0.0117(10) 0.0155(11) 0.0154(10) 0.0009(8) -0.0009(8) -0.0017(8) O1 0.025(3) 0.016(3) 0.017(3) -0.001(2) 0.000(2) -0.001(2) O2 0.015(3) 0.018(3) 0.022(3) 0.002(2) 0.001(2) -0.008(2) O3 0.024(3) 0.016(3) 0.013(3) 0.005(2) -0.004(2) -0.004(2) O4 0.018(3) 0.016(3) 0.034(3) -0.001(2) -0.001(2) 0.004(2) O5 0.019(3) 0.011(3) 0.031(3) -0.001(2) 0.002(2) -0.002(2) O6 0.022(3) 0.032(3) 0.023(3) -0.002(2) -0.004(2) 0.005(2) O7 0.022(3) 0.022(3) 0.020(3) 0.004(2) 0.006(2) -0.005(2) O8 0.017(3) 0.015(3) 0.023(3) 0.001(2) -0.003(2) 0.004(2) O9 0.022(3) 0.013(3) 0.024(3) -0.001(2) 0.005(2) -0.003(2) O10 0.017(3) 0.029(3) 0.019(3) -0.002(2) -0.004(2) 0.004(2) O11 0.018(3) 0.014(3) 0.020(3) -0.003(2) 0.000(2) -0.002(2) O12 0.009(2) 0.016(3) 0.024(3) 0.000(2) -0.001(2) 0.002(2) OW1 0.284(18) 0.219(16) 0.094(8) -0.029(9) 0.081(9) -0.022(12) F1 0.012(2) 0.016(2) 0.021(2) 0.0016(16) 0.0019(17) 0.0026(17) C1 0.112(15) 0.089(14) 0.44(4) 0.026(17) 0.069(18) -0.056(11) C2 0.137(14) 0.046(8) 0.121(12) 0.013(8) 0.063(10) 0.002(8) C3 0.099(12) 0.137(15) 0.186(16) 0.128(14) 0.011(11) 0.020(10) N1 0.052(5) 0.054(6) 0.052(5) 0.002(4) -0.001(4) -0.002(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O5 Al1 O9 108.9(2) 1_565 2_557 O5 Al1 O1 107.1(2) 1_565 . O9 Al1 O1 114.0(2) 2_557 . O5 Al1 O6 109.2(2) 1_565 2_657 O9 Al1 O6 109.7(2) 2_557 2_657 O1 Al1 O6 107.9(2) . 2_657 O8 Al2 O2 98.1(2) . . O8 Al2 O12 93.4(2) . . O2 Al2 O12 93.8(2) . . O8 Al2 O11 91.7(2) . 2_557 O2 Al2 O11 95.5(2) . 2_557 O12 Al2 O11 168.7(2) . 2_557 O8 Al2 F1 170.9(2) . 2_557 O2 Al2 F1 90.95(19) . 2_557 O12 Al2 F1 87.08(19) . 2_557 O11 Al2 F1 86.32(19) 2_557 2_557 O8 Al2 F1 91.82(19) . . O2 Al2 F1 170.1(2) . . O12 Al2 F1 85.53(19) . . O11 Al2 F1 84.20(19) 2_557 . F1 Al2 F1 79.15(18) 2_557 . O8 Al2 Al2 131.33(19) . 2_557 O2 Al2 Al2 130.59(19) . 2_557 O12 Al2 Al2 85.20(16) . 2_557 O11 Al2 Al2 83.84(17) 2_557 2_557 F1 Al2 Al2 39.64(12) 2_557 2_557 F1 Al2 Al2 39.51(12) . 2_557 O10 Al3 O7 111.0(2) 1_655 . O10 Al3 O3 106.7(2) 1_655 2_656 O7 Al3 O3 109.4(2) . 2_656 O10 Al3 O4 108.3(2) 1_655 . O7 Al3 O4 110.2(3) . . O3 Al3 O4 111.2(2) 2_656 . O2 P1 O1 113.1(3) . . O2 P1 O3 109.7(2) . . O1 P1 O3 106.9(3) . . O2 P1 O4 110.2(3) . . O1 P1 O4 108.0(3) . . O3 P1 O4 108.7(3) . . O8 P2 O5 109.8(3) . . O8 P2 O7 112.4(3) . . O5 P2 O7 107.4(3) . . O8 P2 O6 109.1(3) . . O5 P2 O6 108.6(3) . . O7 P2 O6 109.4(3) . . O12 P3 O11 114.2(3) . . O12 P3 O10 106.8(3) . . O11 P3 O10 109.5(3) . . O12 P3 O9 110.6(3) . . O11 P3 O9 107.5(3) . . O10 P3 O9 108.1(3) . . P1 O1 Al1 155.0(3) . . P1 O2 Al2 143.3(3) . . P1 O3 Al3 146.3(3) . 2_656 P1 O4 Al3 138.6(3) . . P2 O5 Al1 150.8(3) . 1_545 P2 O6 Al1 150.1(4) . 2_657 P2 O7 Al3 146.4(3) . . P2 O8 Al2 150.9(3) . . P3 O9 Al1 128.9(3) . 2_557 P3 O10 Al3 145.2(3) . 1_455 P3 O11 Al2 126.2(3) . 2_557 P3 O12 Al2 126.1(3) . . Al2 F1 Al2 100.85(18) 2_557 . C2 C1 H1A 109.5 . . C2 C1 H1B 109.5 . . H1A C1 H1B 109.5 . . C2 C1 H1C 109.5 . . H1A C1 H1C 109.5 . . H1B C1 H1C 109.5 . . C1 C2 N1 107.4(13) . . C1 C2 C3 119.7(14) . . N1 C2 C3 106.5(13) . . C1 C2 H2 107.6 . . N1 C2 H2 107.6 . . C3 C2 H2 107.6 . . C2 C3 H3A 109.5 . . C2 C3 H3B 109.5 . . H3A C3 H3B 109.5 . . C2 C3 H3C 109.5 . . H3A C3 H3C 109.5 . . H3B C3 H3C 109.5 . . C2 N1 H1D 109.5 . . C2 N1 H1E 109.5 . . H1D N1 H1E 109.5 . . C2 N1 H1F 109.5 . . H1D N1 H1F 109.5 . . H1E N1 H1F 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 O5 1.719(5) 1_565 Al1 O9 1.727(5) 2_557 Al1 O1 1.730(5) . Al1 O6 1.739(5) 2_657 Al2 O8 1.829(5) . Al2 O2 1.834(5) . Al2 O12 1.873(5) . Al2 O11 1.887(5) 2_557 Al2 F1 1.889(4) 2_557 Al2 F1 1.894(4) . Al2 Al2 2.916(4) 2_557 Al3 O10 1.722(5) 1_655 Al3 O7 1.727(5) . Al3 O3 1.735(5) 2_656 Al3 O4 1.745(5) . P1 O2 1.505(5) . P1 O1 1.524(5) . P1 O3 1.524(4) . P1 O4 1.536(5) . P2 O8 1.498(5) . P2 O5 1.527(5) . P2 O7 1.528(5) . P2 O6 1.528(5) . P3 O12 1.523(5) . P3 O11 1.525(5) . P3 O10 1.528(4) . P3 O9 1.549(5) . O3 Al3 1.735(5) 2_656 O5 Al1 1.719(5) 1_545 O6 Al1 1.739(5) 2_657 O9 Al1 1.727(5) 2_557 O10 Al3 1.722(5) 1_455 O11 Al2 1.887(5) 2_557 F1 Al2 1.889(4) 2_557 C1 C2 1.49(2) . C1 H1A 0.9600 . C1 H1B 0.9600 . C1 H1C 0.9600 . C2 N1 1.497(14) . C2 C3 1.52(2) . C2 H2 0.9800 . C3 H3A 0.9600 . C3 H3B 0.9600 . C3 H3C 0.9600 . N1 H1D 0.8900 . N1 H1E 0.8900 . N1 H1F 0.8900 . 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 N1 H1D O4 0.89 2.41 3.180(9) 145.1 2_666 N1 H1E OW1 0.89 1.83 2.693(14) 163.4 . N1 H1F F1 0.89 2.24 3.001(8) 143.8 1_564 N1 H1F O8 0.89 2.30 3.063(9) 143.5 1_564 N1 H1F O11 0.89 2.58 3.190(8) 126.7 2_566