[K(18-crown-6)][FeCp*(CO)~2~]
Mizuhata, Yoshiyuki; Yanagisawa, Tatsuya; Sasamori, Takahiro; Tokitoh, Norihiro; IUCrData 1 (2016) x160881–; doi:10.1107/S2414314616008816

data_1543422
_publ_section_title
;
 [K(18-crown-6)][FeCp*(CO)~2~]
;
_journal_coeditor_code           WM4016
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160881
_journal_paper_doi               10.1107/S2414314616008816
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[K (C12 H24 O6)] [Fe (C10 H15) (C O)2]'
_chemical_formula_moiety         'C12 H24 K1 O6 +, C12 H15 Fe O2 -'
_chemical_formula_sum            'C24 H39 Fe K O8'
_chemical_formula_weight         550.50
_chemical_melting_point          418
_chemical_name_systematic
;
(1,4,7,10,13,16-Hexaoxacyclooctadecane-\k^6^<i>O</i>)potassium
dicarbonyl(\h^5^-pentamethylcyclopentadienyl)ferrate(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4761(2)
_cell_length_b                   15.2842(2)
_cell_length_c                   20.5734(3)
_cell_measurement_reflns_used    21591
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.491
_cell_measurement_theta_min      2.748
_cell_volume                     2665.29(8)
_computing_cell_refinement
;
HKL2000 (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
CrystalClear (Rigaku, 1999)
;
_computing_data_reduction
;
HKL2000 (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
<i>Yadokari-XG</i> (Wakita, 2001; Kabuto <i>et al.</i>,  2009),
Mercury (Macrae <i>et al.</i>,  2008) and
<i>CrystalMaker</i> (Palmer, 2007)
;
_computing_publication_material
;
<i>Yadokari-XG</i> (Wakita, 2001; Kabuto <i>et al.</i>,  2009)
and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21591
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.491
_diffrn_reflns_theta_min         2.748
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.94600
_exptl_absorpt_correction_T_min  0.87012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Blessing, 1995)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.234
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.104(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.9299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                4837
_reflns_number_total             4911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4016sup1.cif
_cod_data_source_block           I
_cod_database_code               1543422
_shelx_estimated_absorpt_t_min   0.875
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              20785
_shelx_res_checksum              27501
_cod_database_fobs_code 1543422