A New Three-Dimensional Inorganic-Organic Hybrid Fluorinated-Iron(III) Arsenate: (C6H14N2)[Fe3(HAsO4)2(AsO4)F4]0.5H2O. Hydrothermal Synthesis, Crystal Structure, and Spectroscopic and Magnetic Properties
Begoña Bazán; José L. Mesa; José L. Pizarro; A. Goñi; L. Lezama; María I. Arriortua; Teófilo Rojo; Inorganic Chemistry 40 (2001) 5691–5694; doi:10.1021/ic0103796

data_4320390
_publ_section_title
;
 A New Three-Dimensional Inorganic-Organic Hybrid Fluorinated-Iron(III)
 Arsenate: (C6H14N2)[Fe3(HAsO4)2(AsO4)F4]0.5H2O. Hydrothermal Synthesis,
 Crystal Structure, and Spectroscopic and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5691
_journal_page_last               5694
_journal_paper_doi               10.1021/ic0103796
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C6 H17 As3 F4 Fe3 N2 O12.5'
_chemical_formula_weight         785.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 106.033(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3231(7)
_cell_length_b                   10.1179(4)
_cell_length_c                   20.6228(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3674.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3428
_diffrn_reflns_theta_full        69.86
_diffrn_reflns_theta_max         69.86
_diffrn_reflns_theta_min         4.46
_exptl_absorpt_coefficient_mu    25.812
_exptl_crystal_density_diffrn    2.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3040
_refine_diff_density_max         2.067
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.351
_refine_ls_extinction_coef       0.00052(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   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0616
_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^)+(0.1385P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                3152
_reflns_number_total             3428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0103796.cif
_cod_data_source_block           fefdbco
_cod_original_formula_sum        'C6 H17 As3 F4 Fe3 N2 O12.50'
_cod_database_code               4320390