Tris(5,5'-dimethyl-2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(perchlorate) 5,5'-dimethyl-2,2'-bipyridyl solvate
Albada, Gerard A. van; Mutikainen, Ilpo; Turpeinen, Urho; Reedijk, Jan; Acta Crystallographica Section E 61 (2005) m1411–m1412; doi:10.1107/S1600536805019574

data_2206276
_publ_section_title
;
 Tris(5,5'-dimethyl-2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')iron(II)
 bis(perchlorate) 5,5'-dimethyl-2,2'-bipyridyl solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1411
_journal_page_last               m1412
_journal_paper_doi               10.1107/S1600536805019574
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe (C12 H12 N2)3] (Cl O4)2, C12 H12 N2'
_chemical_formula_moiety         'C36 H36 Fe N6 +, 2Cl O4 -, C12 H12 N2'
_chemical_formula_sum            'C48 H48 Cl2 Fe N8 O8'
_chemical_formula_weight         991.69
_chemical_name_systematic
;
Tris(5,5'-dimethyl-2,2'-bipyridyl-\k^2^N,N')iron(II)
bis(perchlorate) 5,5'-dimethyl-2,2'-bipyridyl solvate
;
_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                94.77(3)
_cell_angle_beta                 90.82(3)
_cell_angle_gamma                96.26(3)
_cell_formula_units_Z            2
_cell_length_a                   11.670(2)
_cell_length_b                   13.466(3)
_cell_length_c                   14.792(3)
_cell_measurement_reflns_used    32869
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.73
_cell_volume                     2302.0(8)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        COLLECT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.1075
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32869
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.8423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.940
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10528
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0778
_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^)+(0.1300P)^2^+0.9561P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2380
_reflns_number_gt                6461
_reflns_number_total             10528
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6093.cif
_cod_data_source_block           I
_cod_database_code               2206276
_cod_database_fobs_code          2206276