; Chemistry of Materials  (2003) –; doi:10.1021/cm021701t

data_4000264
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm021701t
_journal_year                    2003
_chemical_formula_moiety         (H3DETA)[Fe3(C2O4)2(HPO4)2(PO4)]
_chemical_formula_sum            'C8 H18 Fe3 N3 O20 P3'
_chemical_formula_weight         736.72
_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
_cell_angle_alpha                86.3020(10)
_cell_angle_beta                 68.8800(10)
_cell_angle_gamma                61.8000(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6367(7)
_cell_length_b                   10.1760(7)
_cell_length_c                   12.6164(9)
_cell_measurement_temperature    294(2)
_cell_volume                     1008.66(12)
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Simens Smart CCD'
_diffrn_measurement_method       ?
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10472
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   'Empirical based on symmetry equivalents'
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             740
_exptl_crystal_size_max          '0.15 mm'
_exptl_crystal_size_mid          '0.10 mm'
_exptl_crystal_size_min          '0.06 mm'
_refine_ls_extinction_coef       0.0000(5)
_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   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.802
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+3.0897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                4053
_reflns_number_total             4719
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000264