#------------------------------------------------------------------------------ #$Date: 2015-10-07 23:57:29 +0300 (Wed, 07 Oct 2015) $ #$Revision: 160949 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/07/2310761.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_2310761 loop_ _publ_author_name 'Lazic, Biljana' 'Armbruster, Thomas' 'Chopin, Christian' 'Grew, Edward S.' 'Baronnet, Alain' 'Palatinus, Lukas' _publ_section_title ; Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH). ; _journal_issue 'Pt 2' _journal_name_full 'Acta crystallographica Section B, Structural science, crystal engineering and materials' _journal_page_first 243 _journal_page_last 258 _journal_paper_doi 10.1107/S2052520613031247 _journal_volume 70 _journal_year 2014 _chemical_compound_source 'Webing, Austria' _chemical_formula_analytical 'F1 Mg1.98 Mn0.02 O4 P1' _chemical_formula_sum 'F Fe0 Mg2 O4 P' _chemical_formula_weight 162.6 _chemical_name_mineral wagnerite _space_group_IT_number 15 _space_group_ssg_name C2/c(0\b0)s0 _symmetry_cell_setting monoclinic _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 117.5985(11) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.7633(4) _cell_length_b 6.3282(2) _cell_length_c 9.6350(3) _cell_measurement_temperature 293 _cell_modulation_dimension 1 _cell_volume 689.66(4) _computing_cell_refinement 'SAINT V8.27B (Bruker AXS Inc., 2012)' _computing_data_collection 'SAINT V8.27B (Bruker AXS Inc., 2012)' _computing_data_reduction 'SAINT V8.27B (Bruker AXS Inc., 2012)' _computing_publication_material 'JANA2006(Pertricek,Dusek & Palatinus 2006)' _computing_structure_refinement 'JANA2006(Pertricek,Dusek & Palatinus 2006)' _computing_structure_solution 'SUPERFLIP (Palatinus & Chapuis 2007)' _diffrn_ambient_temperature 293 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.75 _diffrn_measured_fraction_theta_max 0.74 _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_measurement_specimen_support fiber _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0092 _diffrn_reflns_av_sigmaI/netI 0.0074 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 12149 _diffrn_reflns_reduction_process narrow-frame _diffrn_reflns_theta_full 19.73 _diffrn_reflns_theta_max 30.55 _diffrn_reflns_theta_min 2.41 _diffrn_source 'sealed x-ray tube' _diffrn_source_current 40 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 1.069 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_correction_T_min 0.693 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2012/1 (Bruker AXS Inc.)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 3.1306 _exptl_crystal_description prism _exptl_crystal_F_000 320 _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.26 _refine_diff_density_max 0.43 _refine_diff_density_min -0.31 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 2.04 _refine_ls_goodness_of_fit_ref 2.01 _refine_ls_number_constraints 2 _refine_ls_number_parameters 227 _refine_ls_number_reflns 3160 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0167 _refine_ls_R_factor_gt 0.0158 _refine_ls_shift/su_max 0.0031 _refine_ls_shift/su_mean 0.0006 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0544 _refine_ls_wR_factor_ref 0.0549 _reflns_number_gt 2999 _reflns_number_total 3160 _reflns_threshold_expression I>3\s(I) _cod_data_source_file dk5018sup1.cif _cod_data_source_block 2b _cod_chemical_formula_sum_orig 'F1 Fe0 Mg2 O4 P1' _cod_database_code 2310761 _publcif_datablock.id {fd35d8f4-79ab-4b15-81b1-af1020d33b83} _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 2 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0.125 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z+0.5 3 x+0.5,y+0.5,z 4 -x+0.5,y+0.5,-z+0.5 5 -x,-y,-z 6 x,-y,z+0.5 7 -x+0.5,-y+0.5,-z 8 x+0.5,-y+0.5,z+0.5 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3+1/2,x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3+1/2,-x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3+1/2,x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag Mg1 Mg 0.058804(17) 0.27328(3) 0.00936(2) Uani 0.00724(7) 8 1 d Mg2 Mg -0.155930(16) 0.10997(3) 0.13591(2) Uani 0.00677(7) 8 1 d P1 P 0.174579(11) 0.60199(2) 0.305995(17) Uani 0.00451(6) 8 1 d F1 F -0.00712(3) 0.15274(6) 0.15522(5) Uani 0.01013(14) 8 0.5 d F2 F -0.03064(4) 0.07910(6) 0.05042(5) Uani 0.01167(15) 8 0.5 d O1 O 0.08028(3) 0.54446(6) 0.14062(5) Uani 0.00783(13) 8 1 d O2 O 0.19369(4) 0.42109(6) 0.42158(5) Uani 0.00767(13) 8 1 d O3 O 0.13137(4) 0.20622(7) -0.13675(5) Uani 0.00706(14) 8 1 d O4 O 0.29141(4) 0.65201(7) 0.30402(5) Uani 0.00794(14) 8 1 d loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mg1 Mg 0.00668(10) 0.00846(9) 0.00656(10) 0.00133(6) 0.00304(8) 0.00062(6) Mg2 Mg 0.00736(9) 0.00591(10) 0.00729(11) 0.00018(6) 0.00360(7) -0.00025(6) P1 P 0.00461(8) 0.00443(8) 0.00404(9) -0.00003(4) 0.00162(6) -0.00010(4) F1 F 0.00704(17) 0.01214(18) 0.0113(2) 0.00020(13) 0.00434(15) 0.00264(14) F2 F 0.01217(18) 0.01044(18) 0.0153(2) -0.00177(13) 0.00886(16) 0.00015(15) O1 O 0.00750(17) 0.00798(17) 0.00552(18) 0.00067(12) 0.00092(14) -0.00125(13) O2 O 0.00915(16) 0.00607(16) 0.00643(19) -0.00069(12) 0.00245(14) 0.00106(13) O3 O 0.00806(18) 0.00545(17) 0.00824(19) -0.00049(13) 0.00427(15) 0.00094(13) O4 O 0.00579(17) 0.01112(18) 0.00753(19) -0.00164(13) 0.00361(15) -0.00143(14) loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Mg1 x 1 0.001156(16) -0.003276(16) Mg1 y 1 0.01497(3) -0.01077(3) Mg1 z 1 -0.00856(3) 0.00239(2) Mg2 x 1 -0.000030(17) -0.01391(2) Mg2 y 1 0.00272(3) 0.00353(3) Mg2 z 1 -0.00490(2) -0.00584(3) P1 x 1 0.000890(10) -0.000184(11) P1 y 1 -0.005166(19) 0.000079(19) P1 z 1 0.003646(15) 0.000506(16) O1 x 1 -0.00393(3) 0.00206(3) O1 y 1 -0.01714(7) 0.00366(6) O1 z 1 0.00805(5) -0.00181(5) O2 x 1 0.00993(3) -0.00775(4) O2 y 1 -0.00558(6) 0.00045(6) O2 z 1 0.00446(5) -0.00601(5) O3 x 1 0.00214(3) -0.00029(3) O3 y 1 -0.00763(6) 0.00544(6) O3 z 1 -0.00163(5) 0.00233(5) O4 x 1 -0.00510(3) 0.00137(3) O4 y 1 0.00568(6) -0.00208(6) O4 z 1 -0.00950(5) 0.00370(5) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w F1 0.3262 0.5 F2 0.78942(4) 0.5 loop_ _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Mg1 U11 1 -0.00005(8) -0.00088(7) Mg1 U22 1 -0.00019(9) 0.00137(8) Mg1 U33 1 0.00068(9) 0.00030(9) Mg1 U12 1 -0.00058(6) -0.00037(6) Mg1 U13 1 0.00043(7) -0.00006(7) Mg1 U23 1 -0.00076(7) 0.00002(7) Mg2 U11 1 -0.00049(8) 0.00004(10) Mg2 U22 1 -0.00012(7) -0.00032(7) Mg2 U33 1 0.00024(9) 0.00187(9) Mg2 U12 1 0.00013(6) 0.00013(7) Mg2 U13 1 0.00067(7) 0.00166(8) Mg2 U23 1 0.00001(6) -0.00010(7) P1 U11 1 -0.00004(5) 0.00016(5) P1 U22 1 -0.00010(5) -0.00016(5) P1 U33 1 0.00022(6) -0.00031(6) P1 U12 1 0.00004(4) 0.00009(4) P1 U13 1 0.00006(4) -0.00005(4) P1 U23 1 -0.00010(4) 0.00013(4) O1 U11 1 -0.00084(16) 0.00119(16) O1 U22 1 0.00009(18) -0.00040(17) O1 U33 1 0.00064(18) -0.00075(19) O1 U12 1 -0.00035(13) 0.00086(13) O1 U13 1 -0.00005(14) -0.00023(14) O1 U23 1 -0.00073(14) 0.00075(14) O2 U11 1 0.00018(18) 0.0018(2) O2 U22 1 -0.00043(15) 0.00034(15) O2 U33 1 0.00045(18) -0.00054(19) O2 U12 1 0.00024(13) -0.00079(14) O2 U13 1 -0.00014(15) -0.00051(16) O2 U23 1 0.00001(13) 0.00019(13) O3 U11 1 0.00021(16) 0.00001(15) O3 U22 1 0.00003(15) 0.00016(14) O3 U33 1 -0.00007(18) -0.00007(17) O3 U12 1 0.00017(12) -0.00022(12) O3 U13 1 0.00000(14) -0.00016(14) O3 U23 1 -0.00005(13) 0.00004(13) O4 U11 1 -0.00038(16) 0.00066(15) O4 U22 1 -0.00136(16) 0.00074(16) O4 U33 1 -0.00188(20) 0.00067(18) O4 U12 1 0.00110(13) -0.00059(12) O4 U13 1 -0.00085(15) 0.00063(14) O4 U23 1 0.00188(14) -0.00071(13) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mg 0.0486 0.0363 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.500000 0.000000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max Mg1 F1 . 1.9931(13) 1.9931(13) 1.9931(13) Mg1 F2 . 1.9416(10) 1.9416(10) 1.9416(10) Mg1 O1 . 2.0864(7) 2.0121(7) 2.1607(7) Mg1 O3 . 2.0592(9) 2.0395(9) 2.0789(9) Mg1 F21 3_5555 2.2415(5) 2.2415(5) 2.2415(5) Mg1 O11 3_5655 2.0481(6) 2.0447(6) 2.0516(6) Mg1 O41 2_6455 2.0737(6) 2.0560(6) 2.0914(6) Mg2 F1 . 1.9541(11) 1.9541(11) 1.9541(11) Mg2 F1 2_5555 2.0578(8) 2.0578(8) 2.0578(8) Mg2 F2 . 2.0376(12) 2.0376(12) 2.0376(12) Mg2 O2 2_5555 2.0416(6) 1.9943(6) 2.0890(6) Mg2 O2 4_4545 2.0778(6) 2.0776(6) 2.0779(6) Mg2 O31 3_5555 2.0285(6) 2.0180(6) 2.0390(6) Mg2 O41 1_4455 2.0429(9) 2.0024(8) 2.0835(9) P1 O1 . 1.5353(5) 1.5272(6) 1.5433(5) P1 O2 . 1.5408(6) 1.5373(6) 1.5443(7) P1 O4 . 1.5388(7) 1.5349(8) 1.5428(7) P1 O31 4_4655 1.5379(7) 1.5344(7) 1.5413(7) Mg11 F2 3_5555 2.1992(8) 2.1992(8) 2.1992(8) Mg11 O1 3_5655 2.0480(6) 2.0279(6) 2.0681(6) Mg11 O4 2_6555 2.0769(6) 2.0754(6) 2.0783(6) Mg11 F11 . 1.9916(6) 1.9916(6) 1.9916(6) Mg11 F21 . 1.9449(7) 1.9449(7) 1.9449(7) Mg11 O11 . 2.0809(7) 2.0336(7) 2.1282(7) Mg11 O31 . 2.0618(9) 2.0481(9) 2.0755(9) Mg21 O3 3_5555 2.0263(6) 2.0046(6) 2.0479(6) Mg21 O4 . 2.0423(9) 2.0137(9) 2.0709(9) Mg21 F11 . 1.9372(6) 1.9372(6) 1.9372(6) Mg21 F11 2_6555 2.0731(4) 2.0731(4) 2.0731(4) Mg21 F21 . 2.0203(8) 2.0203(8) 2.0203(8) Mg21 O21 2_6555 2.0420(6) 2.0223(6) 2.0616(6) Mg21 O21 4_4645 2.0813(6) 2.0228(6) 2.1399(6) P11 O3 4_5655 1.5373(7) 1.5284(7) 1.5462(7) P11 O11 . 1.5312(5) 1.5283(5) 1.5341(5) P11 O21 . 1.5371(6) 1.5298(6) 1.5443(7) P11 O41 . 1.5332(7) 1.5301(7) 1.5363(7) loop_ _jana_atom_site_displace_legendre_atom_site_label _jana_atom_site_displace_legendre_axis _jana_atom_site_displace_legendre_param_order _jana_atom_site_displace_legendre_param_coeff F1 x 1 0.00468(7) F1 y 1 -0.00309(14) F1 z 1 0.00744(11) F1 x 2 0 F1 y 2 0 F1 z 2 0 F2 x 1 -0.00461(8) F2 y 1 0.00796(15) F2 z 1 -0.00378(12) F2 x 2 0 F2 y 2 0 F2 z 2 0 loop_ _jana_atom_site_u_legendre_atom_site_label _jana_atom_site_u_legendre_tens_elem _jana_atom_site_u_legendre_param_order _jana_atom_site_u_legendre_param_coeff F1 U11 1 0.0003(4) F1 U22 1 0.0002(4) F1 U33 1 0.0001(5) F1 U12 1 0.0000(3) F1 U13 1 0.0000(3) F1 U23 1 0.0002(3) F1 U11 2 0.0001 F1 U22 2 0.0001 F1 U33 2 0.0001 F1 U12 2 0.0001 F1 U13 2 0.0001 F1 U23 2 0.0001 F2 U11 1 0.0002(4) F2 U22 1 0.0010(4) F2 U33 1 0.0007(5) F2 U12 1 0.0001(3) F2 U13 1 0.0006(4) F2 U23 1 0.0000(3) F2 U11 2 0.0001 F2 U22 2 0.0001 F2 U33 2 0.0001 F2 U12 2 0.0001 F2 U13 2 0.0001 F2 U23 2 0.0001