Thermal transformation of (NH4)[Fe(AsO4F] Into The New Textural Porous Orthorhombic Fe(AsO4) Phase. Crystal Structures, Thermal Behavior, Spectroscopic and Magnetic Properties. CM040161S
Bazán, B.; Mesa, J.L.; Pizarro, J.L.; Rodríguez-Fernández, J.; Sánchez Marcos, J.; Roig, A.; Molins, E.; Arriortua, M.I.; Rojo, T.; Chemistry of Materials  (2004) –; doi:10.1021/cm040161s

data_4000486
_publ_section_title
;
Thermal transformation of (NH4)[Fe(AsO4F] Into The New Textural
Porous Orthorhombic Fe(AsO4) Phase. Crystal Structures, Thermal
Behavior, Spectroscopic and Magnetic Properties. CM040161S
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm040161s
_journal_year                    2004
_chemical_formula_sum            'As F Fe H4 N O4'
_chemical_formula_weight         231.81
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.270(2)
_cell_length_b                   6.6290(10)
_cell_length_c                   10.8660(10)
_cell_measurement_temperature    293(2)
_cell_volume                     955.8(2)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5285
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    9.971
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.522(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2740
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.6370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                2529
_reflns_number_total             2740
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P ?'
_cod_original_formula_sum        'H4 As F Fe N O4'
_cod_database_code               4000486