Synthesis and Characterization of the First Organically Templated Metal Oxalatophosphonate: (C3H12N2)0.5[Ga3(C2O4)(CH3PO3)4].0.5H2O
Chia-Hui Lin; Kwang-Hwa Lii; Inorganic Chemistry 43 (2004) 6403–6407; doi:10.1021/ic049598s

data_4311691
_publ_section_title
;
 Synthesis and Characterization of the First Organically Templated Metal
 Oxalatophosphonate: (C3H12N2)0.5[Ga3(C2O4)(CH3PO3)4].0.5H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6403
_journal_page_last               6407
_journal_paper_doi               10.1021/ic049598s
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         (C3H12N2)0.5[Ga3(C2O4)(CH3PO3)4].0.5H2O
_chemical_formula_sum            'C7.5 H19 Ga3 N O16.5 P4'
_chemical_formula_weight         720.28
_chemical_name_systematic
; 
 ? 
;
_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                 97.5390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8514(4)
_cell_length_b                   16.3030(7)
_cell_length_c                   15.0816(7)
_cell_measurement_temperature    294(2)
_cell_volume                     2157.53(17)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens Smart CCD'
_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    0.0454
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15809
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    4.096
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   'empirical based on symmetry equivalents'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.00027(9)
_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   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0424P)^2^+2.5489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                4450
_reflns_number_total             5341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049598ssi20040326_051022.cif
_cod_data_source_block           dc15m
_cod_original_formula_sum        'C7.50 H19 Ga3 N O16.50 P4'
_cod_database_code               4311691