Crystal Structure of Hexamethanolo-iron diiodide, Fe(HOCH~3~)~6~I~2~
Harms, Klaus; Biesemeier, Frank; Müller, Ulrich; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 164–164; doi:10.1524/ncrs.2003.218.2.164

data_8100366
_publ_section_title
;
Crystal Structure of Hexamethanolo-iron diiodide, Fe(HOCH~3~)~6~I~2~
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   2
_journal_name_full
;
 Zeitschrift f\"ur Kristallographie - New Crystal Structures
;
_journal_page_first              164
_journal_page_last               164
_journal_paper_doi               10.1524/ncrs.2003.218.2.164
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'Fe(H O C H3)6 I2'
_chemical_formula_structural     'Fe(H O C H3)6 I2'
_chemical_formula_sum            'C6 H24 Fe I2 O6'
_chemical_formula_weight         501.90
_chemical_name_systematic        'hexamethanolo-iron diiodide'
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'isotypism to CaBr~2~dcot 6 CH~3~OH'
_atom_sites_solution_secondary   none
_audit_creation_method           'SHELXL-97 and manual editing'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   8.2947(8)
_cell_length_b                   8.2947(8)
_cell_length_c                   7.0884(6)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.8
_cell_volume                     422.36(9)
_computing_cell_refinement       'Stoe X-AREA 1.18'
_computing_data_collection       'Stoe X-AREA 1.18 (Stoe Cie GmbH, 2002)'
_computing_data_reduction        'Stoe X-AREA 1.18'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method
;
\D\F = 1.0\%, \W 0 to 180 \% at \F = 30,
\W 0 to 98 at \F = 120
;
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5978
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    4.561
_exptl_absorpt_correction_T_max  0.5631
_exptl_absorpt_correction_T_min  0.3337
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'from indexed faces, STOE X-RED'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.508
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.5254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                726
_reflns_number_total             730
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               8100366