Ionothermal synthesis, crystal structure and solid-state NMR spectroscopy of a new organically templated gallium oxalatophosphate: (H2TMPD)0.5[Ga3(C2O4)0.5(PO4)3] (TMPD=N,N,N',N'-tetramethyl-1,3-propanediamine).
Tang, Ming-Feng; Liu, Yi-Hui; Chang, Pai-Ching; Liao, Yi-Chen; Kao, Hsien-Ming; Lii, Kwang-Hwa; Dalton transactions (Cambridge, England : 2003)  (2007) 4523–4528; doi:10.1039/b709673a

data_7006183
_publ_section_title
;
 Ionothermal synthesis, crystal structure and solid-state NMR
 spectroscopy of a new organically templated gallium oxalatophosphate:
 (H2TMPD)0.5[Ga3(C2O4)0.5(PO4)3]
 (TMPD=N,N,N',N'-tetramethyl-1,3-propanediamine).
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4523
_journal_page_last               4528
_journal_paper_doi               10.1039/b709673a
_journal_year                    2007
_chemical_formula_sum            'C4.5 H10 Ga3 N O14 P3'
_chemical_formula_weight         604.21
_chemical_name_systematic
;
?
;
_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                90.8370(10)
_cell_angle_beta                 94.2310(10)
_cell_angle_gamma                94.1780(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9999(8)
_cell_length_b                   9.1123(8)
_cell_length_c                   9.4932(8)
_cell_measurement_temperature    294(2)
_cell_volume                     774.19(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8197
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    5.570
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS program'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       tablet
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0397P)^2^+0.8718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                3351
_reflns_number_total             3676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709673a.txt
_cod_data_source_block           ot01m
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C4.50 H10 Ga3 N O14 P3'
_cod_database_code               7006183