#------------------------------------------------------------------------------ #$Date: 2011-01-03 14:48:23 +0200 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100692.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_1100692 loop_ _publ_author_name 'Falah, Chiraz' 'Boughzala, Habib' 'Jouini, Tahar' _chemical_formula_moiety 'Bi2 K6 O21 P6' _chemical_formula_sum 'Bi2 K6 O21 P6' _chemical_formula_weight 1174.38 _chemical_name_systematic ; hexapotassium dibismuth diphosphate ; _symmetry_cell_setting triclinic _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 111.87(2) _cell_angle_beta 104.25(2) _cell_angle_gamma 102.00(2) _cell_formula_units_Z 1 _cell_length_a 6.985(2) _cell_length_b 9.045(2) _cell_length_c 10.256(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 14 _cell_measurement_theta_min 10 _cell_volume 549.5(3) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'diffractometer CAD4' _diffrn_measurement_method \w/2\q _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 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0447 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2754 _diffrn_reflns_theta_max 27.98 _diffrn_reflns_theta_min 2.57 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 17.659 _exptl_absorpt_correction_T_max 0.2866 _exptl_absorpt_correction_T_min 0.1871 _exptl_absorpt_correction_type psi-scans _exptl_absorpt_process_details ? _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 3.549 _exptl_crystal_density_meas none _exptl_crystal_density_method 'not measured' _exptl_crystal_description parallelipipedic _exptl_crystal_F_000 538 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.07 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_extinction_coef 0.0087(14) _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 1.053 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 158 _refine_ls_number_reflns 2754 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0770 _refine_ls_R_factor_gt 0.0732 _refine_ls_shift/su_max 0.040 _refine_ls_shift/su_mean 0.006 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+71.2920P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1715 _refine_ls_wR_factor_ref 0.1753 _reflns_number_gt 2651 _reflns_number_total 2754 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (77 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 1100692 loop_ _symmetry_equiv_pos_as_xyz '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 Bi1 Bi 0.67687(13) 0.66883(12) 0.85113(12) 0.0042(4) Uiso 1 1 d . . . Bi2 Bi 0.3217(3) 0.3305(2) 0.1483(2) 0.0271(6) Uiso 1 1 d . . . P1 P 0.8382(17) 0.0825(14) 0.8579(12) 0.016(2) Uiso 1 1 d . . . P2 P 0.574(2) 0.3016(19) 0.8679(17) 0.027(3) Uiso 1 1 d . . . P3 P 0.434(2) 0.7029(16) 0.1198(16) 0.025(3) Uiso 1 1 d . . . P4 P 0.170(2) 0.9106(16) 0.1153(15) 0.028(3) Uiso 1 1 d . . . P5 P 0.2671(16) 0.4239(13) 0.4921(11) 0.0228(19) Uiso 1 1 d . . . P6 P 0.6830(15) 0.3908(12) 0.4949(11) 0.0204(18) Uiso 1 1 d . . . K1 K 0.943(2) 0.5979(18) 0.2386(18) 0.044(3) Uiso 1 1 d . . . K2 K 0.2609(19) 0.8894(14) 0.8138(14) 0.035(2) Uiso 1 1 d . . . K3 K 0.070(2) 0.4206(15) 0.7785(15) 0.035(3) Uiso 1 1 d . . . K4 K 0.768(2) 0.1270(16) 0.2183(15) 0.040(3) Uiso 1 1 d . . . K5 K 0.628(2) 0.7536(17) 0.5102(16) 0.054(3) Uiso 1 1 d . . . K6' K 0.251(7) 0.040(3) 0.498(3) 0.045(10) Uiso 0.47(9) 1 d P . . K6'' K 0.163(7) 0.031(3) 0.501(3) 0.051(9) Uiso 0.53(9) 1 d P . . O1 O 0.932(7) 0.018(6) 0.745(6) 0.060(11) Uiso 1 1 d . . . O2 O 0.969(5) 0.214(4) 0.009(4) 0.031(7) Uiso 1 1 d . . . O3 O 0.686(4) 0.928(4) 0.844(3) 0.020(6) Uiso 1 1 d . . . O4 O 0.698(5) 0.180(4) 0.794(3) 0.025(6) Uiso 1 1 d . . . O5 O 0.754(5) 0.479(4) 0.950(3) 0.026(6) Uiso 1 1 d . . . O6 O 0.551(5) 0.288(4) 0.015(4) 0.032(7) Uiso 1 1 d . . . O7 O 0.395(4) 0.295(3) 0.759(3) 0.024(5) Uiso 1 1 d . . . O8 O 0.652(6) 0.764(5) 0.210(4) 0.044(8) Uiso 1 1 d . . . O9 O 0.484(5) 0.761(4) 0.016(4) 0.025(6) Uiso 1 1 d . . . O10 O 0.316(7) 0.551(6) 0.109(5) 0.057(11) Uiso 1 1 d . . . O11 O 0.348(4) 0.852(4) 0.203(3) 0.026(7) Uiso 1 1 d . . . O12 O 0.295(6) 0.059(5) 0.116(4) 0.040(9) Uiso 1 1 d . . . O13 O 0.005(6) 0.928(5) 0.200(5) 0.043(9) Uiso 1 1 d . . . O14 O 0.038(5) 0.777(4) 0.953(4) 0.030(7) Uiso 1 1 d . . . O15 O 0.209(6) 0.442(4) 0.361(4) 0.033(8) Uiso 1 1 d . . . O16 O 0.448(4) 0.335(4) 0.491(3) 0.026(6) Uiso 1 1 d . . . O17 O 0.336(5) 0.584(4) 0.648(3) 0.019(6) Uiso 1 1 d . . . O18 O 0.084(7) 0.313(6) 0.486(5) 0.060(11) Uiso 1 1 d . . . O19 O 0.634(5) 0.413(4) 0.364(4) 0.024(7) Uiso 1 1 d . . . O20 O 0.762(4) 0.538(3) 0.645(3) 0.015(5) Uiso 1 1 d . . . O21 O 0.779(4) 0.253(3) 0.494(3) 0.025(5) Uiso 1 1 d . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Bi1 O14 2.31(3) 1_655 y Bi1 O20 2.30(3) . y Bi1 O5 2.38(3) . y Bi1 O3 2.36(3) . y Bi1 O9 2.43(3) 1_556 y Bi1 O17 2.49(3) . y Bi1 K5 3.801(14) . ? Bi1 K2 3.873(11) . ? Bi1 K3 3.933(12) 1_655 ? Bi1 K3 4.099(14) . ? Bi1 K4 4.226(13) 1_566 ? Bi1 K1 4.293(16) 1_556 ? Bi2 O10 2.18(4) . y Bi2 O2 2.30(3) 1_455 y Bi2 O12 2.32(4) . y Bi2 O6 2.35(3) . y Bi2 O15 2.44(4) . y Bi2 O19 2.43(3) . y Bi2 K5 3.885(14) . ? Bi2 K1 3.986(15) 1_455 ? Bi2 K4 3.983(13) . ? Bi2 K2 4.031(12) 1_544 ? Bi2 K1 4.188(16) . ? Bi2 K3 4.216(13) 1_554 ? P1 O2 1.46(4) 1_556 y P1 O1 1.47(5) . y P1 O3 1.50(3) 1_545 y P1 O4 1.62(3) . y P1 K5 3.381(18) 1_545 ? P1 K3 3.618(17) 1_655 ? P1 K4 3.733(17) 1_556 ? P1 K2 3.767(15) 1_645 ? P2 O7 1.43(3) . y P2 O5 1.58(3) . y P2 O6 1.60(4) 1_556 y P2 O4 1.63(3) . y P2 K6' 3.46(3) . ? P2 K1 3.61(2) 1_556 ? P2 K2 3.67(2) 1_545 ? P2 K6'' 3.65(3) . ? P2 K3 3.84(2) 1_655 ? P3 O10 1.40(5) . y P3 O8 1.43(4) . y P3 O9 1.43(3) . y P3 O11 1.63(3) . y P3 K3 3.39(2) 1_554 ? P3 K4 3.661(18) 1_565 ? P3 K5 3.71(2) . ? P4 O12 1.44(4) 1_565 y P4 O14 1.53(4) 1_554 y P4 O13 1.60(4) . y P4 O11 1.64(3) . y P4 K2 3.252(18) 1_554 ? P4 K6' 3.50(3) 1_565 ? P4 K1 3.728(19) 1_455 ? P4 K6'' 3.71(3) 1_565 ? P5 O15 1.39(4) . y P5 O18 1.42(5) . y P5 O17 1.57(3) . y P5 O16 1.64(3) . y P5 K5 3.394(17) . ? P5 K6' 3.47(3) . ? P5 K3 3.543(17) . ? P5 K6'' 3.51(3) . ? P5 K4 3.596(17) 1_455 ? P6 O19 1.41(3) . y P6 O20 1.48(3) . y P6 O21 1.53(3) . y P6 O16 1.60(3) . y P6 K4 3.234(16) . ? P6 K3 3.330(16) 1_655 ? P6 K5 3.333(17) . ? K1 O5 2.60(3) 1_554 y K1 O8 2.79(4) . y K1 O15 2.87(4) 1_655 y K1 O13 3.12(4) 1_655 y K1 O6 3.09(4) . y K1 O10 3.24(5) 1_655 y K1 O19 3.25(4) . y K1 O11 3.44(3) 1_655 y K1 K6'' 3.55(3) 1_665 ? K1 P2 3.61(2) 1_554 ? K1 K6' 3.66(3) 1_665 ? K1 P4 3.728(19) 1_655 ? K2 O14 2.65(4) . y K2 O3 2.84(3) . y K2 O1 2.84(5) 1_465 y K2 O12 2.82(4) 1_566 y K2 O17 2.89(3) . y K2 O9 3.01(3) 1_556 y K2 O6 3.28(4) 1_566 y K2 P4 3.252(18) 1_556 ? K2 P2 3.67(2) 1_565 ? K2 P1 3.767(15) 1_465 ? K2 K6'' 3.84(3) 1_565 ? K3 O21 2.73(3) 1_455 y K3 O7 2.76(3) . y K3 O18 2.82(5) . y K3 O20 2.87(3) 1_455 y K3 O17 3.00(3) . y K3 O10 3.02(5) 1_556 y K3 O4 3.10(3) 1_455 y K3 O14 3.14(3) . y K3 O5 3.16(3) 1_455 y K3 P6 3.330(16) 1_455 ? K3 O9 3.32(3) 1_556 y K3 P3 3.39(2) 1_556 ? K4 O21 2.60(3) . y K4 O18 2.69(5) 1_655 y K4 O13 2.68(4) 1_645 y K4 O19 2.94(3) . y K4 O9 3.05(3) 1_545 y K4 O12 3.06(4) . y K4 O2 3.08(4) . y K4 O8 3.18(4) 1_545 y K4 O6 3.22(4) . y K4 O15 3.28(4) 1_655 y K4 O11 3.36(3) 1_545 y K5 O1 2.67(5) 1_565 y K5 O19 2.89(3) . y K5 O20 2.95(3) . y K5 O3 3.07(3) . y K5 O17 3.20(3) . y