<i>catena</i>-Poly[[diaquadichloroiron(II)]-μ-1,4-dioxane-κ^2^<i>O</i>:<i>O</i>']
Speer Jr, Richard L.; Pinkerton, A. Alan; Acta Crystallographica Section C 58 (2002) m441–m442; doi:10.1107/S0108270102010508

data_2012870
_publ_section_title
<i>catena</i>-Poly[[diaquadichloroiron(II)]-\m-1,4-dioxane-\k^2^<i>O</i>:<i>O</i>']
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m441
_journal_page_last               m442
_journal_paper_doi               10.1107/S0108270102010508
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe Cl2 (C4 H8 O2) (H2 O)2]'
_chemical_formula_moiety         'C4 H12 Cl2 Fe O4'
_chemical_formula_sum            'C4 H12 Cl2 Fe O4'
_chemical_formula_weight         250.89
_chemical_name_systematic
;
 catena-diaqua-dichloro-(\m-1,4-dioxane-O,O')-iron(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.082(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8590(18)
_cell_length_b                   9.273(2)
_cell_length_c                   7.925(2)
_cell_measurement_reflns_used    1309
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.20
_cell_measurement_theta_min      3.32
_cell_volume                     460.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.849
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1799
_diffrn_reflns_theta_full        29.20
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_T_max  0.659114
_exptl_absorpt_correction_T_min  0.363990
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
multipole expansion (Blessing, 1995; Sheldrick, 1996)
;
_exptl_crystal_colour            red--brown
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.667
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0666P)^2^+0.1903P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                965
_reflns_number_total             1058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1377.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012870
_cod_database_fobs_code          2012870