(C~4~H~12~N~2~)~3~[Ga~4~(OH)~2~(H~2~PO~4~)~2~(HPO~4~)~4~(PO~4~)~2~]: a new organically templated gallium phosphate
Chia-Her Lin; Sue-Lein Wang; Acta Crystallographica Section E 62 (2006) m3289–m3290; doi:10.1107/S1600536806045375

data_2211286
_publ_section_title
;
 (C~4~H~12~N~2~)~3~[Ga~4~(OH)~2~(H~2~PO~4~)~2~(HPO~4~)~4~(PO~4~)~2~]: a
 new organically templated gallium phosphate
;
_journal_coeditor_code           BI2081
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3289
_journal_page_last               m3290
_journal_paper_doi               10.1107/S1600536806045375
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'(C4 H12 N2)3 [Ga4 (O H)2 (H2 P O4)2 (H P O4)4 (P O4)2]'
_chemical_formula_moiety         '(C4 H12 N2)3 [Ga4 H10 O34 P8]'
_chemical_formula_sum            'C12 H46 Ga4 N6 O34 P8'
_chemical_formula_weight         1345.19
_chemical_name_systematic
;
Bis(piperazinium) bis(dihydrogenphosphato)tetra-\m~2~-hydrogenphosphato-
di-\m~3~-hydroxo-di-\m~3~-phosphato-tetragallate(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.2080(10)
_cell_angle_beta                 98.7960(10)
_cell_angle_gamma                93.0530(10)
_cell_formula_units_Z            1
_cell_length_a                   6.2754(3)
_cell_length_b                   13.0604(5)
_cell_length_c                   13.6268(6)
_cell_measurement_reflns_used    6645
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.99
_cell_volume                     971.90(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       \w
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9405
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.197
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.730
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4155
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.7591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                3742
_reflns_number_total             4155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2081.cif
_cod_data_source_block           I
_cod_database_code               2211286