Novel Gallium Phosphate Framework Encapsulating Trinuclear Mn3(H2O)6O8 Cluster: Hydrothermal Synthesis and Characterization of Mn3(H2O)6Ga4(PO4)6
Kuei-Fang Hsu; Sue-Lein Wang; Inorganic Chemistry 39 (2000) 1773–1778; doi:10.1021/ic991340s

data_4320890
_publ_section_title
;
 Novel Gallium Phosphate Framework Encapsulating Trinuclear Mn3(H2O)6O8
 Cluster: Hydrothermal Synthesis and Characterization of
 Mn3(H2O)6Ga4(PO4)6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1773
_journal_page_last               1778
_journal_paper_doi               10.1021/ic991340s
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         Mn3(H2O)6Ga4(PO4)6
_chemical_formula_sum            'Ga2 H6 Mn1.5 O15 P3'
_chemical_formula_weight         560.81
_chemical_name_systematic
; 
 manganese gallium phosphate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.2490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9468(4)
_cell_length_b                   10.1481(5)
_cell_length_c                   13.5540(7)
_cell_measurement_reflns_used    2745
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.42
_cell_volume                     1168.71(10)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SMART (Siemens, 1995)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Brucker Smart-CCD diffractometer'
_diffrn_measurement_method       '\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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4938
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    6.657
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.7010
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 The absorption correction was based on symmetry-equivalent reflections
 using the SADABS program. Sheldric, G. M. (1996). SADABS. Siemen Area Detector 
 Absorption Correction Software. University of Gottingen, Germany. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.0000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         1665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          1.519
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+4.4516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                1336
_reflns_number_total             1665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991340s.cif
_cod_data_source_block           IC991340S
_cod_original_formula_sum        'H6 Ga2 Mn1.50 O15 P3'
_cod_database_code               4320890