Poly[tetrakis(μ-1,1,1,3,3,3-hexafluoropropan-2-olato)iron(II)dipotassium]
Purdy, Andrew P.; Butcher, Ray J.; Acta Crystallographica Section E 70 (2014) m32–m33; doi:10.1107/S1600536813034946

data_2238969
_publ_section_title
;
 Poly[tetrakis(\m-1,1,1,3,3,3-hexafluoropropan-2-olato)iron(II)dipotassium]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m32
_journal_page_last               m33
_journal_paper_doi               10.1107/S1600536813034946
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe K2 (C3 H1 F6 O1)4]'
_chemical_formula_moiety         'C12 H4 F24 Fe O4 , 2K'
_chemical_formula_sum            'C12 H4 F24 Fe K2 O4'
_chemical_formula_weight         802.20
_chemical_name_systematic
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Poly[tetrakis(\m-1,1,1,3,3,3-hexafluoropropan-2-olato)iron(II)dipotassium]
;
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7368(2)
_cell_length_b                   13.4345(4)
_cell_length_c                   18.3933(4)
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.4709
_cell_measurement_theta_min      3.2869
_cell_volume                     2406.01(10)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16099
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         75.656
_diffrn_reflns_theta_min         4.075
_exptl_absorpt_coefficient_mu    10.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.288
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.205(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0680
_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^)+(0.1306P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                4190
_reflns_number_total             4923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nk2215sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2406.02(10)
_cod_database_code               2238969
_cod_database_fobs_code          2238969
_shelx_hkl_checksum              87983
_shelx_res_checksum              65920
_shelxl_version_number           .2013