#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000494.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_4000494 _publ_section_title ; Crystal structure of (C6H14N2)In4F2(PO4)4.4H2O ; _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/cm048764r _journal_year 2004 _chemical_formula_sum 'C6 H22 F2 In4 N2 O20 P4' _chemical_formula_weight 1063.42 _chemical_name_common 'Indium Fluorophosphate' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 102.47(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.280(2) _cell_length_b 12.700(3) _cell_length_c 17.860(4) _cell_measurement_reflns_used 999 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.31 _cell_measurement_theta_min 1.98 _cell_volume 2276.7(8) _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'Bruker SMART CCD' _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 0.0599 _diffrn_reflns_av_sigmaI/netI 0.0675 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 16215 _diffrn_reflns_theta_max 28.31 _diffrn_reflns_theta_min 1.98 _exptl_absorpt_coefficient_mu 4.398 _exptl_absorpt_correction_T_max 0.703 _exptl_absorpt_correction_T_min 0.522 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 2000)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 3.102 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2024 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _refine_ls_extinction_coef 0.00000(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 0.994 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 358 _refine_ls_number_reflns 5309 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.994 _refine_ls_R_factor_all 0.0574 _refine_ls_R_factor_gt 0.0395 _refine_ls_shift/su_max 2.211 _refine_ls_shift/su_mean 0.022 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0897 _refine_ls_wR_factor_ref 0.0977 _reflns_number_gt 3913 _reflns_number_total 5309 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M P21/n _cod_database_code 4000494 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -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_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 In1 In 0.94305(5) 0.97821(3) 0.12591(3) 0.01087(12) Uani 1 1 d . . . In2 In 0.74572(5) 0.92740(3) 0.27769(3) 0.01044(12) Uani 1 1 d . . . In3 In 1.03124(5) 0.61624(3) 0.29178(3) 0.01241(13) Uani 1 1 d . . . In4 In 0.86705(5) 0.64781(3) -0.07773(3) 0.01329(13) Uani 1 1 d . . . P1 P 0.79742(18) 0.91041(12) -0.05842(10) 0.0113(4) Uani 1 1 d . . . P2 P 1.06511(18) 0.88370(12) 0.30750(10) 0.0111(4) Uani 1 1 d . . . P3 P 0.72068(18) 0.65968(12) 0.29941(10) 0.0108(4) Uani 1 1 d . . . P4 P 0.91914(18) 0.54613(12) 0.10752(10) 0.0116(4) Uani 1 1 d . . . F1 F 0.7876(4) 0.9061(3) 0.1680(2) 0.0192(9) Uani 1 1 d . . . F2 F 0.5484(4) 0.9616(3) 0.2181(2) 0.0202(9) Uani 1 1 d . . . O1 O 0.8252(5) 0.9787(3) 0.0133(3) 0.0181(11) Uani 1 1 d . . . O2 O 1.1506(5) 0.5791(4) 0.3997(3) 0.0179(11) Uani 1 1 d . . . O3 O 1.1143(5) 1.0586(4) 0.1134(3) 0.0257(12) Uani 1 1 d . . . O4 O 0.8250(5) 0.7944(3) -0.0342(3) 0.0199(12) Uani 1 1 d . . . O5 O 1.0928(5) 0.7715(3) 0.2808(3) 0.0184(11) Uani 1 1 d . . . O6 O 1.0583(5) 0.9597(3) 0.2397(3) 0.0143(10) Uani 1 1 d . . . O7 O 0.6816(5) 0.5837(4) -0.1272(3) 0.0183(11) Uani 1 1 d . . . O8 O 0.9377(5) 0.8872(4) 0.3384(3) 0.0162(10) Uani 1 1 d . . . O9 O 0.8679(5) 0.6592(4) 0.3388(3) 0.0173(11) Uani 1 1 d . . . O10 O 0.8637(5) 1.1288(3) 0.1424(3) 0.0161(11) Uani 1 1 d . . . O11 O 0.6741(5) 0.7710(3) 0.2701(3) 0.0156(10) Uani 1 1 d . . . O12 O 0.8090(5) 1.0840(3) 0.2688(3) 0.0134(10) Uani 1 1 d . . . O13 O 0.9388(5) 0.6278(3) 0.1717(3) 0.0138(10) Uani 1 1 d . . . O14 O 0.6793(5) 0.9577(3) 0.3796(3) 0.0171(11) Uani 1 1 d . . . O15 O 0.9455(5) 0.5046(4) -0.1068(3) 0.0199(11) Uani 1 1 d . . . O16 O 0.8604(5) 0.5988(3) 0.0317(3) 0.0183(11) Uani 1 1 d . . . O17 O 1.0017(6) 0.8172(4) 0.1030(3) 0.0220(12) Uani 1 1 d . . . O18 O 1.2011(5) 0.5692(4) 0.2416(3) 0.0235(12) Uani 1 1 d . . . O19 O 1.0720(5) 0.7059(4) -0.0641(3) 0.0231(12) Uani 1 1 d . . . O20 O 0.8586(6) 0.7261(4) -0.1915(3) 0.0312(14) Uani 1 1 d . . . H17A H 0.9749 0.7892 0.0594 0.05(3) Uiso 1 1 d R . . H17B H 1.0528 0.7809 0.1386 0.16(7) Uiso 1 1 d R . . H18A H 1.2768 0.5535 0.2713 0.10(5) Uiso 1 1 d R . . H18B H 1.1935 0.5669 0.1938 0.18(8) Uiso 1 1 d R . . H19A H 1.1295 0.6950 -0.0217 0.34(16) Uiso 1 1 d R . . H19B H 1.0958 0.7393 -0.0997 0.19(9) Uiso 1 1 d R . . H20A H 0.7863 0.7261 -0.2252 0.05(3) Uiso 1 1 d R . . H20B H 0.9276 0.7556 -0.2009 0.21(10) Uiso 1 1 d R . . N1 N 0.9029(8) 0.7908(6) 0.4891(5) 0.040(2) Uani 1 1 d . . . H1 H 0.863(10) 0.805(7) 0.440(6) 0.048 Uiso 1 1 calc . . . N2 N 1.0098(9) 0.7534(7) 0.6249(5) 0.047(2) Uani 1 1 d . . . H2 H 1.048(10) 0.737(7) 0.674(6) 0.056 Uiso 1 1 calc . . . C1 C 0.8699(13) 0.8703(8) 0.5395(7) 0.064(3) Uani 1 1 d . . . H1A H 0.7741 0.8792 0.5300 0.077 Uiso 1 1 calc R . . H1B H 0.9093 0.9370 0.5300 0.077 Uiso 1 1 calc R . . C2 C 0.9240(13) 0.8363(10) 0.6242(7) 0.076(4) Uani 1 1 d . . . H2A H 0.9702 0.8947 0.6535 0.091 Uiso 1 1 calc R . . H2B H 0.8508 0.8154 0.6473 0.091 Uiso 1 1 calc R . . C3 C 0.8655(12) 0.6845(7) 0.5114(6) 0.051(3) Uani 1 1 d . . . H3A H 0.7698 0.6820 0.5068 0.061 Uiso 1 1 calc R . . H3B H 0.8881 0.6332 0.4760 0.061 Uiso 1 1 calc R . . C4 C 1.1146(11) 0.7695(10) 0.5819(6) 0.053(3) Uani 1 1 d . . . H4A H 1.1704 0.7072 0.5862 0.064 Uiso 1 1 calc R . . H4B H 1.1702 0.8284 0.6036 0.064 Uiso 1 1 calc R . . C5 C 1.0546(12) 0.7907(10) 0.4994(7) 0.064(3) Uani 1 1 d . . . H5A H 1.0816 0.7368 0.4674 0.077 Uiso 1 1 calc R . . H5B H 1.0846 0.8584 0.4844 0.077 Uiso 1 1 calc R . . C6 C 0.9292(17) 0.6563(9) 0.5868(7) 0.105(6) Uani 1 1 d . . . H6A H 0.9885 0.5971 0.5859 0.126 Uiso 1 1 calc R . . H6B H 0.8635 0.6360 0.6158 0.126 Uiso 1 1 calc R . . 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 In1 0.0109(3) 0.0126(2) 0.0091(3) -0.00050(17) 0.00209(19) -0.00043(18) In2 0.0098(3) 0.0111(2) 0.0107(3) 0.00113(18) 0.00269(19) 0.00031(18) In3 0.0116(3) 0.0134(2) 0.0117(3) -0.00058(18) 0.0015(2) -0.00094(18) In4 0.0127(3) 0.0146(2) 0.0124(3) -0.00058(18) 0.0024(2) 0.00071(19) P1 0.0113(9) 0.0130(7) 0.0092(9) 0.0000(6) 0.0016(7) 0.0000(7) P2 0.0089(9) 0.0124(7) 0.0113(9) -0.0001(7) 0.0009(7) -0.0008(7) P3 0.0111(9) 0.0107(7) 0.0109(9) 0.0004(6) 0.0028(7) 0.0006(7) P4 0.0131(9) 0.0129(7) 0.0094(9) 0.0005(6) 0.0035(7) 0.0005(7) F1 0.019(2) 0.024(2) 0.016(2) -0.0015(17) 0.0072(18) -0.0052(18) F2 0.016(2) 0.0172(18) 0.026(3) -0.0008(17) 0.0017(19) 0.0014(17) O1 0.023(3) 0.017(2) 0.012(3) -0.0021(19) -0.002(2) 0.003(2) O2 0.013(3) 0.028(2) 0.011(3) 0.005(2) 0.000(2) 0.000(2) O3 0.018(3) 0.045(3) 0.016(3) -0.001(2) 0.006(2) -0.012(3) O4 0.032(3) 0.014(2) 0.012(3) 0.0004(19) 0.000(2) 0.001(2) O5 0.016(3) 0.009(2) 0.030(3) 0.001(2) 0.004(2) 0.0016(19) O6 0.015(3) 0.016(2) 0.011(3) 0.0015(19) 0.003(2) -0.001(2) O7 0.011(3) 0.020(2) 0.021(3) 0.000(2) -0.002(2) 0.001(2) O8 0.012(3) 0.023(2) 0.013(3) 0.003(2) 0.001(2) -0.002(2) O9 0.015(3) 0.023(2) 0.013(3) -0.001(2) 0.001(2) 0.001(2) O10 0.018(3) 0.014(2) 0.018(3) -0.0007(19) 0.008(2) 0.002(2) O11 0.016(3) 0.013(2) 0.018(3) 0.0023(19) 0.005(2) -0.0021(19) O12 0.014(3) 0.012(2) 0.014(3) 0.0053(18) 0.003(2) 0.0015(19) O13 0.017(3) 0.018(2) 0.007(2) -0.0002(19) 0.002(2) 0.001(2) O14 0.021(3) 0.020(2) 0.013(3) 0.002(2) 0.012(2) 0.006(2) O15 0.016(3) 0.019(2) 0.026(3) -0.004(2) 0.008(2) 0.003(2) O16 0.027(3) 0.016(2) 0.009(3) 0.0074(19) -0.001(2) 0.005(2) O17 0.030(3) 0.018(2) 0.015(3) -0.003(2) 0.001(2) 0.004(2) O18 0.017(3) 0.035(3) 0.016(3) -0.006(2) -0.001(2) 0.003(2) O19 0.019(3) 0.026(3) 0.023(3) 0.001(2) 0.003(2) -0.004(2) O20 0.028(4) 0.041(3) 0.026(3) 0.012(3) 0.008(3) -0.004(3) N1 0.039(5) 0.050(4) 0.025(4) 0.005(4) -0.007(4) 0.003(4) N2 0.056(6) 0.059(5) 0.017(4) -0.006(4) -0.013(4) 0.001(5) C1 0.076(9) 0.053(6) 0.062(8) -0.002(6) 0.009(7) 0.021(6) C2 0.067(9) 0.094(9) 0.053(8) -0.045(7) -0.021(6) 0.046(7) C3 0.073(8) 0.042(5) 0.029(6) -0.005(4) -0.009(5) -0.019(5) C4 0.036(6) 0.093(8) 0.030(6) 0.004(6) 0.004(5) 0.015(6) C5 0.056(8) 0.089(8) 0.053(8) 0.002(7) 0.021(6) 0.015(7) C6 0.178(17) 0.063(7) 0.052(8) 0.023(7) -0.027(9) -0.072(9)