Organotemplate-free synthesis of an open-framework magnesium aluminophosphate with proton conduction properties.
Mu, Ying; Wang, Yanyan; Li, Yi; Li, Jiyang; Yu, Jihong; Chemical communications (Cambridge, England) 51 (2015) 2149–2151; doi:10.1039/c4cc08964b

data_7116227
_publ_section_title
;
 Organotemplate-free synthesis of an open-framework magnesium
 aluminophosphate with proton conduction properties.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2149
_journal_page_last               2151
_journal_paper_doi               10.1039/c4cc08964b
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'Al H5 Mg O10 P2'
_chemical_formula_weight         278.27
_chemical_name_systematic        JU102
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_audit_block_doi                 10.5517/cc13hk38
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-10-07 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.595(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0119(11)
_cell_length_b                   7.7690(17)
_cell_length_c                   9.995(2)
_cell_measurement_temperature    296(2)
_cell_volume                     379.81(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2795
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         2.088
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.8677
_exptl_absorpt_correction_T_min  0.8480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.433
_exptl_crystal_description       flake
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1689
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+0.2733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0623
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1648
_reflns_number_total             1689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc08964b2.cif
_cod_data_source_block           JU102
_cod_depositor_comments          'Adding full bibliography for 7116227.cif.'
_cod_database_code               7116227
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.868
_shelxl_version_number           2013-4
_shelx_res_checksum              60143