Variation of hydrogen-bonded networks in hexafluorophosphate salts of amidate-bridged dirhodium(II,III) complexes with axial aqua ligands
Ebihara, Masahiro; Fuma, Yasuhiro; Acta Crystallographica Section C 62 (2006) m284–m289; doi:10.1107/S0108270106018531

data_2015416
_publ_section_title
;
 Variation of hydrogen-bonded networks in hexafluorophosphate salts of
 amidate-bridged dirhodium(II,III) complexes with axial aqua ligands
;
_journal_coeditor_code           FA3015
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m284
_journal_page_last               m289
_journal_paper_doi               10.1107/S0108270106018531
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Rh2 (C2 H4 N O)4 (H2 O)2] P F6'
_chemical_formula_moiety         'C8 H20 N4 O6 Rh2 +, F6 P -'
_chemical_formula_sum            'C8 H20 F6 N4 O6 P Rh2'
_chemical_formula_weight         619.07
_chemical_name_systematic
;
diaquatetra-\m-acetamidato-\k^4^N:O;\k^4^O:N-dirhodium(II,III)
hexafluorophosphate
;
_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                92.014(5)
_cell_angle_beta                 92.205(5)
_cell_angle_gamma                110.471(7)
_cell_formula_units_Z            1
_cell_length_a                   6.631(3)
_cell_length_b                   7.719(4)
_cell_length_c                   9.645(4)
_cell_measurement_reflns_used    1576
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     461.5(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku Corporation, 2001)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation & Rigaku Corporation, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and teXsan'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      118(2)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3818
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             303
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.640
_refine_ls_extinction_coef       0.0080(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0246P)^2^+0.4628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                1903
_reflns_number_total             2096
_reflns_threshold_expression     ' I>2\s(I)'
_cod_data_source_file            fa3015.cif
_cod_data_source_block           I
_cod_original_cell_volume        461.6(4)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_database_code               2015416