Crystal structure of iron(III) perchlorate nonahydrate
Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang; Acta Crystallographica Section E 70 (2014) 477–479; doi:10.1107/S1600536814024295

data_2240189
_publ_section_title
;
 Crystal structure of iron(III) perchlorate nonahydrate
;
_journal_coeditor_code           PK2533
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              477
_journal_page_last               479
_journal_paper_doi               10.1107/S1600536814024295
_journal_volume                  70
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_iupac          '[Fe (H2 O)6] (Cl O4)3, 3H2 O'
_chemical_formula_moiety         'Fe H12 O6, 3(Cl O4), 3(H2 O)'
_chemical_formula_sum            'Cl3 Fe H18 O21'
_chemical_formula_weight         516.34
_chemical_name_common            'ferric perchlorate nonahydrate'
_chemical_name_systematic
;
Iron(III) perchlorate nonahydrate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.1930(15)
_cell_length_b                   16.1930(15)
_cell_length_c                   11.2421(11)
_cell_measurement_reflns_used    47287
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      6.97
_cell_volume                     2552.9(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_database_code_amcsd             0020743
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.516
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.7554
_exptl_absorpt_correction_T_min  0.5305
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_description       needle
_exptl_crystal_F_000             1578
_exptl_crystal_size_max          0.544
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.800
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+23.9134P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                641
_reflns_number_total             659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2533sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2552.9(5)
_cod_database_code               2240189
_cod_database_fobs_code          2240189
_amcsd_formula_title             '[Fe(H2O)6](ClO4)3*3H2O'
_shelx_hkl_checksum              72606
_shelx_res_checksum              4733
_shelxl_version_number           .000002012