Mn2+ Cation-Directed Ionothermal Synthesis of an Open-Framework Fluorinated Aluminium Phosphite-Phosphate
Liu, Hao; Tian, Zhijian; Gies, H.; Wei, Ying; Marler, Bernd; Wang, Lei; Wang, Yasong; Li, Dawei; RSC Advances  (2014) –; doi:10.1039/c4ra05350h

data_7216764
_publ_section_title
;
 Mn2+ Cation-Directed Ionothermal Synthesis of an Open-Framework
 Fluorinated Aluminium Phosphite-Phosphate
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/c4ra05350h
_journal_year                    2014
_chemical_formula_sum            'C3.42 H0 Al2 F2 Mn0.56 N0 O11.84 P3'
_chemical_formula_weight         446.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.2544(2)
_cell_length_b                   13.2544(2)
_cell_length_c                   15.6722(4)
_cell_measurement_reflns_used    10738
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3123
_cell_measurement_theta_min      3.0676
_cell_volume                     2384.41(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24844
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1309
_exptl_crystal_size_max          0.1677
_exptl_crystal_size_mid          0.1281
_exptl_crystal_size_min          0.0985
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1506
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+0.2187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                1355
_reflns_number_total             1506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra05350h2.cif
_cod_data_source_block           DNL-2
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_original_formula_sum        'C3.42 Al2 F2 H0 Mn0.56 N0 O11.84 P3'
_cod_database_code               7216764