Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')tetrakis(thiocyanato-κ<i>N</i>)chromate(III)] acetonitrile trisolvate monohydrate
Semenaka, Valentyna V.; Nesterova, Oksana V.; Kokozay, Volodymyr N.; Bon, Volodymyr V.; Acta Crystallographica Section E 68 (2012) m531–m532; doi:10.1107/S1600536812012949

data_2234780
_publ_section_title
;
 Tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')iron(II)
 bis[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')tetrakis(thiocyanato-\k<i>N</i>)chromate(III)]
 acetonitrile trisolvate monohydrate
;
_journal_coeditor_code           RU2031
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m531
_journal_page_last               m532
_journal_paper_doi               10.1107/S1600536812012949
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Fe (C12 H8 N2)3] [Cr (N C S)4 (C12 H8 N2)]2, 3C2 H3 N, H2 O'
_chemical_formula_moiety
'C36 H24 Fe N6 2+, 2(C16 H8 Cr1 N6 S4 -), 3(C2 H3 N), H2 O'
_chemical_formula_sum            'C74 H51 Cr2 Fe N21 O S8'
_chemical_formula_weight         1666.69
_chemical_name_systematic
;
Tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')iron(II)
bis[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')tetrakis(thiocyanato-
\k<i>N</i>)chromate(III)] acetonitrile trisolvate monohydrate
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                111.514(5)
_cell_angle_beta                 107.291(6)
_cell_angle_gamma                92.231(5)
_cell_formula_units_Z            2
_cell_length_a                   12.641(2)
_cell_length_b                   16.681(3)
_cell_length_c                   20.692(4)
_cell_measurement_reflns_used    4485
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.71
_cell_measurement_theta_min      2.26
_cell_volume                     3821.6(12)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2005)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2005)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXS97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48046
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.9159
_exptl_absorpt_correction_T_min  0.8473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         15519
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.0054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                8993
_reflns_number_total             15519
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ru2031.cif
_cod_data_source_block           I
_cod_original_cell_volume        3821.5(13)
_cod_database_code               2234780
_cod_database_fobs_code          2234780