(18-Crown-6)potassium [(1,2,5,6-η)-cycloocta-1,5-diene][(1,2,3,4-η)-naphthalene]ferrate({-}I)
Brennessel, William W.; Ellis, John E.; Acta Crystallographica Section E 68 (2012) m1230–m1231; doi:10.1107/S160053681203704X

data_2236694
_publ_section_title
;
 (18-Crown-6)potassium
 [(1,2,5,6-\h)-cycloocta-1,5-diene][(1,2,3,4-\h)-naphthalene]ferrate({-}I)
;
_journal_coeditor_code           WM2674
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1230
_journal_page_last               m1231
_journal_paper_doi               10.1107/S160053681203704X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[K (C12 H24 O6)] [Fe (C8 H12) (C10 H8)]'
_chemical_formula_moiety         'C12 H24 K O6 +, C18 H20 Fe -'
_chemical_formula_sum            'C30 H44 Fe K O6'
_chemical_formula_weight         595.60
_chemical_name_common            I
_chemical_name_systematic
;
(18-Crown-6)potassium
[(1,2,5,6-\h)-cycloocta-1,5-diene][(1,2,3,4-\h)-naphthalene]ferrate(-I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.085(2)
_cell_angle_beta                 89.651(2)
_cell_angle_gamma                74.949(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2440(10)
_cell_length_b                   10.5285(12)
_cell_length_c                   15.971(2)
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.285
_cell_volume                     1454.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans per \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17413
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.4038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                5576
_reflns_number_total             6610
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2674.cif
_cod_data_source_block           I
_cod_database_code               2236694
_cod_database_fobs_code          2236694