A layered fluorinated gallium phosphate organically templated by propane-1,3-diaminium, an analog of the aluminophosphate MIL-12: Ga~2~(PO~4~)F~5~·C~3~H~12~N~2~
Loiseau, Thierry; Ferey, Gerard; Acta Crystallographica Section C 61 (2005) m315–m317; doi:10.1107/S0108270105014290

data_2014774
_publ_section_title
;
 A layered fluorinated gallium phosphate organically templated by
 propane-1,3-diaminium, an analog of the aluminophosphate MIL-12:
 Ga~2~(PO~4~)F~5~&#x00B7;C~3~H~12~N~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m315
_journal_page_last               m317
_journal_paper_doi               10.1107/S0108270105014290
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ga2 (P O4) F5, C3 H12 N2'
_chemical_formula_moiety         'F5 Ga2 O4 P, C3 H12 N2'
_chemical_formula_sum            'C3 H12 F5 Ga2 N2 O4 P'
_chemical_formula_weight         405.56
_chemical_name_common            'MIL-12 (Ga)'
_chemical_name_systematic
;
Digallium phosphate pentafluoride propane-1,3-diaminium
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.477(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.20820(10)
_cell_length_b                   7.21830(10)
_cell_length_c                   11.2335(3)
_cell_measurement_reflns_used    2320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      1.84
_cell_volume                     495.010(17)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3501
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.52
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.688
_exptl_absorpt_correction_T_max  0.9453
_exptl_absorpt_correction_T_min  0.5485
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.618
_refine_ls_extinction_coef       0.0112(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1374
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.1108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                1160
_reflns_number_total             1374
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1243.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2014774
_cod_database_fobs_code          2014774