Structural, thermal, spectroscopic, specific-heat, and magnetic studies of (C5H18N3)[Fe3(HPO3)6].3H2O: a new organically templated iron(III) phosphite with a pillared structure formed by the interpenetration of two subnets.
Chung, U-Chan; Mesa, José L; Pizarro, José L; Fernandez, Jesús Rodríguez; Marcos, Jorge Sanchez; Garitaonandia, José S; Arriortua, María I; Rojo, Teófilo; Inorganic chemistry 45 (2006) 8965–8972; doi:10.1021/ic060815u

data_4350411
_publ_section_title
;
 Structural, thermal, spectroscopic, specific-heat, and magnetic studies
 of (C5H18N3)[Fe3(HPO3)6].3H2O: a new organically templated iron(III)
 phosphite with a pillared structure formed by the interpenetration of two
 subnets.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8965
_journal_page_last               8972
_journal_paper_doi               10.1021/ic060815u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C5 H30 Fe3 N3 O21 P6'
_chemical_formula_weight         821.69
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2005-02-15T18:11:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.8030(10)
_cell_length_b                   8.8030(10)
_cell_length_c                   25.292(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.8173
_cell_measurement_theta_min      2.6664
_cell_volume                     1697.4(3)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
        (compiled Jun  6 2003,13:53:32)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
        (compiled Jun  6 2003,13:53:32)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
        (compiled Jun  6 2003,13:53:32)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_orient_matrix_UB_11      -0.0316997551
_diffrn_orient_matrix_UB_12      0.0475772839
_diffrn_orient_matrix_UB_13      0.0144209184
_diffrn_orient_matrix_UB_21      -0.0856239517
_diffrn_orient_matrix_UB_22      -0.0562865911
_diffrn_orient_matrix_UB_23      -0.0099240181
_diffrn_orient_matrix_UB_31      -0.0179041378
_diffrn_orient_matrix_UB_32      -0.056764531
_diffrn_orient_matrix_UB_33      0.0219105037
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5437
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    2.43
_exptl_absorpt_correction_T_max  0.90413
_exptl_absorpt_correction_T_min  0.83693
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
        (compiled Jun  6 2003,13:53:32)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1251
_exptl_crystal_size_max          0.04897
_exptl_crystal_size_mid          0.03246
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                808
_reflns_number_total             1104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060815usi20060512_013100.cif
_cod_data_source_block           pilabs
_cod_database_code               4350411