Intrinsic Yellow Light Phosphor: An Organic-Inorganic Hybrid Gallium Oxalatophosphate with Hexameric Octahedral Ga6(OH)4O26 Cluster
Ya-Ching Yang; Sue-Lein Wang; Journal of the American Chemical Society 130 (2008) 1146–1147; doi:10.1021/ja7101423

data_4107361
_publ_section_title
;
 Intrinsic Yellow Light Phosphor: An Organic-Inorganic Hybrid Gallium
 Oxalatophosphate with Hexameric Octahedral Ga6(OH)4O26 Cluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1146
_journal_page_last               1147
_journal_paper_doi               10.1021/ja7101423
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety
'2(C13 H16 N2) Ga10 8(P O4) (H P O4) 4(O H) 2(C2 O4) 3(H2 O)'
_chemical_formula_sum            'C30 H43 Ga10 N4 O51 P9'
_chemical_formula_weight         2251.61
_chemical_name_common            NTHU6
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.192(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.048(3)
_cell_length_b                   24.649(3)
_cell_length_c                   17.081(3)
_cell_measurement_reflns_used    1749
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     7189.6(19)
_computing_cell_refinement       'Bruker APEX 2'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1552
_diffrn_reflns_av_sigmaI/netI    0.1955
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33555
_diffrn_reflns_theta_full        26.88
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    3.994
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_description       acicular
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.937
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.572
_refine_ls_extinction_coef       0.0037(2)
_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   0.997
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0788
_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^)+(0.1215P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2493
_reflns_number_gt                3945
_reflns_number_total             7478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7101423-file004.cif
_cod_data_source_block           NTHU-6
_cod_original_cell_volume        7189.8(18)
_cod_database_code               4107361