A three-dimensional net of Δ-tris(1,10-phenanthroline)ruthenium(II) in the dual-metal self-assembly of bis[tris(1,10-phenanthroline)ruthenium(II)] tetraisothiocyanatoiron(II) bis(perchlorate)
Ghazzali, Mohamed; Öhrström, Lars; Lincoln, Per; Langer, Vratislav; Acta Crystallographica Section C 64 (2008) m243–m245; doi:10.1107/S0108270108015849

data_2016683
_publ_section_title
;
 A three-dimensional net of \D-tris(1,10-phenanthroline)ruthenium(II)
 in the dual-metal self-assembly of
 bis[tris(1,10-phenanthroline)ruthenium(II)]
 tetraisothiocyanatoiron(II) bis(perchlorate)
;
_journal_coeditor_code           LN3097
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m243
_journal_page_last               m245
_journal_paper_doi               10.1107/S0108270108015849
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ru (C12 H8 N2)3] [Fe (N C S)4] (Cl O4)2'
_chemical_formula_moiety
'2(C36 H24 N6 Ru 2+), C4 Fe N4 S4 2-, 2(Cl O4 -)'
_chemical_formula_sum            'C76 H48 Cl2 Fe N16 O8 Ru2 S4'
_chemical_formula_weight         1770.43
_chemical_name_systematic
;
bis[tris(1,10-phenantroline)ruthenium(II)] tetraisothiocyanatoiron(II)
bis(perchlorate)
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3292(5)
_cell_length_b                   13.3292(5)
_cell_length_c                   41.668(2)
_cell_measurement_reflns_used    8855
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.116
_cell_volume                     7403.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            132579
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.09
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_correction_T_min  0.7010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       drop-like
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.379
_refine_diff_density_min         -0.605
_refine_ls_abs_structure_details 'Flack (1983), 3280 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_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     499
_refine_ls_number_reflns         13662
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0609
_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^)+(0.112P)^2^+18.0779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                11006
_reflns_number_total             13662
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3097.cif
_cod_data_source_block           I
_cod_database_code               2016683
_cod_database_fobs_code          2016683