Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2002 data_compound1 _database_code_CSD 180510 _audit_creation_date Jan 14 11:37:02 2002 _audit_creation_method "from EXP file using GSAS2CIF" _audit_update_record ; Jan 14 11:37:02 2002 Initial CIF as created by GSAS2CIF ; _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Riou, D.' 'Kongshaug, Kjell Ove' _publ_contact_author_name 'Dr D Riou' _publ_contact_author_address ; Institut Lavoisier UMR 8637 Universite de Versailles 45 Avenue des Etats-Unis Versailles 78035 FRANCE ; _publ_contact_author_email 'RIOU@CHIMIE.UVSQ.FR' _publ_section_title ; Structure Determination of the Anhydrous Form of MIL-3K: a Vanadodiphosphonate with a 3D Hybrid Framework ; #_publ_section_abstract ? #_publ_section_comment ? #_publ_section_acknowledgements ? #_publ_section_references ? #_publ_section_figure_captions ? #_publ_section_exptl_prep ? #_publ_section_exptl_refinement ? #data_overall _refine_ls_shift/esd_max ? _refine_ls_shift/esd_mean ? _computing_structure_refinement GSAS _refine_ls_number_parameters 89 _refine_ls_goodness_of_fit_all 1.58 _refine_ls_number_restraints 19 #data_MIL3K_phase_1 _pd_block_id PHASE_1 _pd_phase_name mil3kl23_9_2 _cell_length_a 7.23745(12) _cell_length_b 8.18520(13) _cell_length_c 9.88615(15) _cell_angle_alpha 83.2209(9) _cell_angle_beta 65.2227(10) _cell_angle_gamma 76.4922(11) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity V1 0.5072(5) 0.0433(5) 0.2301(4) 1.0 Uiso 0.0587(13) 2 V2 0.0537(7) 0.2666(4) 0.7469(5) 1.0 Uiso 0.0587(13) 2 P1 -0.4182(10) 0.2561(7) 0.9200(7) 1.0 Uiso 0.0637(21) 2 P2 0.4998(9) 0.2443(7) 0.4937(7) 1.0 Uiso 0.0637(21) 2 K 0.0022(7) -0.2097(5) 0.8861(5) 1.0 Uiso 0.0623(21) 2 O1 0.5533(18) 0.0932(11) 0.5849(11) 1.0 Uiso 0.0491(16) 2 O2 0.5690(16) 0.2105(13) 0.3306(9) 1.0 Uiso 0.0491(16) 2 O3 0.2841(12) 0.1447(12) 0.2387(9) 1.0 Uiso 0.0491(16) 2 O4 0.1326(16) 0.0958(10) 0.8206(10) 1.0 Uiso 0.0491(16) 2 O5 0.2636(12) 0.2709(13) 0.5525(10) 1.0 Uiso 0.0491(16) 2 O6 0.0601(15) 0.4230(10) 0.8306(10) 1.0 Uiso 0.0491(16) 2 O7 -0.5335(14) 0.1493(11) 0.8850(11) 1.0 Uiso 0.0491(16) 2 O8 -0.3461(15) 0.1573(13) 1.0340(10) 1.0 Uiso 0.0491(16) 2 O9 -0.2287(13) 0.2716(13) 0.7775(10) 1.0 Uiso 0.0491(16) 2 C1 0.5504(20) 0.4320(9) 0.5386(14) 1.0 Uiso 0.004(4) 2 C2 -0.5708(14) 0.4616(13) 0.9815(17) 1.0 Uiso 0.004(4) 2 loop_ _atom_type_symbol _atom_type_number_in_cell V 4.0 P 4.0 K 2.0 O 18.0 C 4.0 #_diffrn_ambient_temperature ? #_diffrn_ambient_environment ? #_diffrn_ambient_pressure ? #_diffrn_radiation_source ? #_diffrn_radiation_detector ? #_pd_meas_info_author_name ? #_pd_meas_info_author_email ? #_pd_meas_info_author_address ? #_pd_meas_info_author_telephone ? #_pd_meas_datetime_initiated ? loop_ _pd_phase_id ? _pd_phase_block_id PHASE_1 _pd_instr_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.5 _diffrn_radiation_wavelength 1.54178 #_diffrn_radiation_type ? _pd_proc_info_datetime 'Jan 14 11:37:08 2002' _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_range_min 7.01543 _pd_meas_2theta_range_max 90.08589 _pd_meas_2theta_range_inc 0.015 _pd_proc_2theta_range_min 7.01543 _pd_proc_2theta_range_max 90.08589 _pd_proc_2theta_range_inc 0.015 _reflns_number_observed 840 _reflns_limit_h_min 0 _reflns_limit_h_max 6 _reflns_limit_k_min -7 _reflns_limit_k_max 7 _reflns_limit_l_min -8 _reflns_limit_l_max 9 _reflns_d_resolution_high 1.089 _reflns_d_resolution_low 8.974 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#