Multiple anion···π interactions in tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate
Setifi, Zouaoui; Domasevitch, Konstantin V.; Setifi, Fatima; Mach, Pavel; Ng, Seik Weng; Petříček, Vaclav; Dušek, Michal; Acta Crystallographica Section C 69 (2013) 1351–1356; doi:10.1107/S0108270113027108

data_2019213
_publ_section_title
;
 Multiple anion&#x00B7;&#x00B7;&#x00B7;\p interactions in
 tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')iron(II)
 bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate
;
_journal_coeditor_code           FG3309
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1351
_journal_page_last               1356
_journal_paper_doi               10.1107/S0108270113027108
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Fe (C12 H8 N2)3] (C9 H5 N4 O2)2 , H2 O'
_chemical_formula_moiety         'C36 H24 Fe N6 2+, 2(C9 H5 N4 O2 -), H2O'
_chemical_formula_sum            'C54 H36 Fe N14 O5'
_chemical_formula_weight         1016.82
_chemical_name_systematic
;
Tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')iron(II)
bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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           SHELXL97
_cell_angle_alpha                83.7705(18)
_cell_angle_beta                 89.3525(18)
_cell_angle_gamma                85.6990(17)
_cell_formula_units_Z            2
_cell_length_a                   9.8498(2)
_cell_length_b                   12.9871(3)
_cell_length_c                   18.8001(4)
_cell_measurement_reflns_used    12148
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.2500
_cell_measurement_theta_min      3.7400
_cell_volume                     2383.97(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Agilent Xcalibur'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34906
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.9447
_exptl_absorpt_correction_T_min  0.7887
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2013)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.656
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10732
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0371P)^2^+2.1221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                9151
_reflns_number_total             10732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3309.cif
_cod_data_source_block           I
_cod_database_code               2019213