A paramagnetic precursor for polymeric supramolecular assemblies based on multiply bonded dimetal units: μ-acetato-acetonitriletris(μ-<i>N</i>,<i>N</i>'-diphenylformamidinato)diruthenium tetrafluoroborate dichloromethane hemisolvate
Angaridis, Panagiotis; Cotton, F. Albert; Murillo, Carlos A.; Wang, Xiaoping; Acta Crystallographica Section C 61 (2005) m71–m73; doi:10.1107/S0108270104032408

data_2014667
_publ_section_title
;A paramagnetic precursor for polymeric supramolecular assemblies based on
 multiply bonded dimetal units:
 \m-acetato-acetonitriletris(\m-<i>N</i>,<i>N</i>'-diphenylformamidinato)diruthenium
 tetrafluoroborate dichloromethane hemisolvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m71
_journal_page_last               m73
_journal_paper_doi               10.1107/S0108270104032408
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ru2 (C13 H11 N2)3 (C2 H3 O2) (C2 H3 N)] B F4, 0.5C H2 Cl2'
_chemical_formula_moiety         'C43 H39 N7 O2 Ru2 +, B1 F4 -, 0.5C1 H2 Cl2'
_chemical_formula_sum            'C43.5 H40 B Cl F4 N7 O2 Ru2'
_chemical_formula_weight         1017.23
_chemical_name_common            Ru2(DPhF)3(OOCMe)(MeCN)(BF4),0.5CH2CL2
_chemical_name_systematic
;
(\m-acetato)acetonitriletris(\m-N,N'-diphenylformamidinato)diruthenium
tetrafluoroborate dichloromethane hemisolvate
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.0977(12)
_cell_length_b                   37.603(3)
_cell_length_c                   12.9239(9)
_cell_measurement_reflns_used    6767
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.44
_cell_volume                     8795.1(11)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'CIFTAB in SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54752
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.8549
_exptl_absorpt_correction_T_min  0.7933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Blessing, 1995; Bruker, 2003)
;
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.810
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10087
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.810
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0405P)^2^+4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                8029
_reflns_number_total             10087
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1512.cif
_cod_data_source_block           I
_cod_original_cell_volume        8795.2(10)
_cod_original_formula_sum        'C43.50 H40 B Cl F4 N7 O2 Ru2'
_cod_database_code               2014667
_cod_database_fobs_code          2014667