Tris(1,10-phenanthrolin-1-ium) hexacyanidoferrate(III) ethanol monosolvate trihydrate
Liu, Xiao-Qing; Yu, Deng-Yong; Yuan, Ai-Hua; Acta Crystallographica Section E 68 (2012) m701–; doi:10.1107/S1600536812017990

data_2234756
_publ_section_title
;
 Tris(1,10-phenanthrolin-1-ium) hexacyanidoferrate(III) ethanol
 monosolvate trihydrate
;
_journal_coeditor_code           PV2532
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m701
_journal_paper_doi               10.1107/S1600536812017990
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C12 H9 N2)3 [Fe (C N)6], C2 H6 O, 3H2 O'
_chemical_formula_moiety
'3(C12 H9 N2 +), C6 Fe N6 3-, C2 H6 O, 3(H2 O)'
_chemical_formula_sum            'C44 H39 Fe N12 O4'
_chemical_formula_weight         855.72
_chemical_name_systematic
;
Tris(1,10-phenanthrolin-1-ium) hexacyanidoferrate(III) ethanol
monosolvate trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.1230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5744(18)
_cell_length_b                   14.8742(13)
_cell_length_c                   14.1594(12)
_cell_measurement_reflns_used    6253
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.50
_cell_volume                     4094.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f & \w scans'
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35350
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9346
_exptl_absorpt_correction_T_min  0.9154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0508P)^2^+1.7012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                6179
_reflns_number_total             9412
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2532.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234756
_cod_database_fobs_code          2234756