Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_ALMEPO3C_publ _database_code_CSD 179576 _publ_block_id ; 2002-02-11T13:46|ALMEPO3C_overall||| ; _audit_creation_date 2002-02-11T13:46 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ; 2002-02-11T13:46:34 Initial CIF as created by GSAS2CIF ; _journal_coden_Cambridge 182 loop_ _publ_author_name 'Wright, P.' 'Carter, Vinton J.' 'Cox, Paul A.' 'Edgar, Mark' 'Favre-Nicolin, Vincent' 'Grewal, Paramjit' 'Lightfoot, Philip' 'Sawers, Lesley-J.' 'Tunstall, David P.' _publ_contact_author_name 'Dr P Wright' _publ_contact_author_address ; School of Chemistry St Andrews University The Purdie Building St Andrews Fife KY16 9ST U.K. ; _publ_contact_author_email 'PAW2@st-and.ac.uk' _publ_contact_author_fax '01334 463808' _publ_contact_author_phone '01334 463793' _publ_requested_journal 'Chem. Commun.' _publ_section_title ; Structure solution of a novel aluminium methylphosphonate using a new simulated annealing program and powder X-ray diffraction data ; data_ALMEPO3C_overall _refine_ls_shift/esd_max 1.17 _refine_ls_shift/esd_mean .07 _computing_structure_refinement GSAS _refine_ls_number_parameters 103 _refine_ls_goodness_of_fit_all 2.98 _refine_ls_number_restraints 59 data_ALMEPO3C_phase_1 _pd_block_id '2002-02-11T13:46|PHASE_1||' _pd_phase_name 1 _cell_length_a 13.2813(33) _cell_length_b 9.6429(23) _cell_length_c 5.0658(13) _cell_angle_alpha 89.600(4) _cell_angle_beta 111.2384(34) _cell_angle_gamma 92.0862(34) _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 P1a .9743(9) .8370(10) .2548(24) 1.0 Uiso .0181(19) 2 O1a .8913(16) .8945(21) .020(4) 1.0 Uiso .0276(27) 2 C1a .9657(22) .6481(20) .185(5) 1.0 Uiso .0276(27) 2 O2a 1.0908(15) .8980(19) .326(4) 1.0 Uiso .0276(27) 2 O3a .9389(15) .8338(19) .524(4) 1.0 Uiso .0276(27) 2 P1b .3456(8) .3118(11) .5794(22) 1.0 Uiso .0181(19) 2 C1b .3559(19) .4937(21) .513(5) 1.0 Uiso .0276(27) 2 O1b .4383(16) .2587(19) .486(4) 1.0 Uiso .0276(27) 2 O2b .3902(16) .2970(18) .921(4) 1.0 Uiso .0276(27) 2 O3b .2420(15) .2497(19) .434(5) 1.0 Uiso .0276(27) 2 P1c .3399(9) .9053(10) .8530(24) 1.0 Uiso .0181(19) 2 C1c .2598(20) .7866(22) .958(6) 1.0 Uiso .0276(27) 2 O1c .2876(15) .9838(18) .596(4) 1.0 Uiso .0276(27) 2 O2c .3819(17) 1.0067(20) 1.064(4) 1.0 Uiso .0276(27) 2 O3c .4113(13) .8130(19) .731(4) 1.0 Uiso .0276(27) 2 Al1 .4445(9) .1651(12) .1497(25) 1.0 Uiso .0181(19) 2 Al2 .1646(9) .0708(13) .3814(28) 1.0 Uiso .0181(19) 2 Ha1 .932(13) .6387(27) -.045(6) 1.0 Uiso .025 2 Ha2 1.049(4) .615(4) .282(31) 1.0 Uiso .025 2 Ha3 .910(12) .6069(31) .282(34) 1.0 Uiso .025 2 Hb1 .4388(33) .5189(29) .531(23) 1.0 Uiso .025 2 Hb2 .299(6) .5149(28) .301(8) 1.0 Uiso .025 2 Hb3 .338(8) .5507(15) .674(13) 1.0 Uiso .025 2 Hc1 .222(9) .708(9) .795(15) 1.0 Uiso .025 2 Hc2 .198(8) .8381(35) 1.012(32) 1.0 Uiso .025 2 Hc3 .308(4) .730(11) 1.147(19) 1.0 Uiso .025 2 loop_ _atom_type_symbol _atom_type_number_in_cell P 6.0 C 6.0 O 18.0 AL 4.0 H 18.0 data_ALMEPO3C_p_01 _pd_block_id '2002-02-11T13:46|POWSET_01|| stoe' #_pd_meas_datetime_initiated ? #_pd_meas_info_author_name ? #_pd_meas_info_author_email ? #_pd_meas_info_author_address ? #_pd_meas_info_author_telephone ? _diffrn_ambient_temperature 298K #_diffrn_ambient_environment ? #_diffrn_ambient_pressure ? #_diffrn_radiation_source ? #_diffrn_radiation_detector ? loop_ _pd_phase_id ? _pd_phase_block_id 2002-02-11T13:46|PHASE_1|| _pd_instr_radiation_probe x-ray _diffrn_radiation_polarisn_ratio .55 _diffrn_radiation_wavelength 1.54056 #_diffrn_radiation_type CuKa1 _pd_proc_ls_prof_R_factor .0807 _pd_proc_ls_prof_wR_factor .1069 _pd_proc_ls_prof_wR_expected .0371 _pd_proc_info_datetime 2002-02-11T13:46:34 _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_range_min 5.0 _pd_meas_2theta_range_max 79.96 _pd_meas_2theta_range_inc .02 _pd_proc_2theta_range_min 5.0 _pd_proc_2theta_range_max 79.96 _pd_proc_2theta_range_inc .02 loop_ _pd_meas_intensity_total ? _pd_proc_ls_weight ? _pd_proc_intensity_calc_bkg ? _pd_calc_intensity_total ? _pd_meas_number_of_points 3749 _pd_proc_number_of_points 3749 loop_ _pd_refln_index_h ? _pd_refln_index_k ? _pd_refln_index_l ? _pd_refln_phase_id ? _refln_observed_status ? _refln_F_squared_calc ? _refln_F_squared_meas ? _refln_phase_calc ? _pd_refln_i100_meas ? _reflns_number_observed 733 _reflns_limit_h_min 0 _reflns_limit_h_max 12 _reflns_limit_k_min -8 _reflns_limit_k_max 8 _reflns_limit_l_min -4 _reflns_limit_l_max 4 _reflns_d_resolution_high 1.201 _reflns_d_resolution_low 12.371 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#