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_2015418
_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 (C3 H6 N O)4 (H2 O)2] P F6, 2H2 O'
_chemical_formula_moiety         'C12 H28 N4 O6 Rh2 +, F6 P -, 2H2 O'
_chemical_formula_sum            'C12 H32 F6 N4 O8 P Rh2'
_chemical_formula_weight         711.21
_chemical_name_systematic
;
Diaquatetra-\m-propionamidato-\k^4^N:O;\k^4^O:N-dirhodium(II,III)
hexafluorophosphate dihydrate
;
_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                87.696(10)
_cell_angle_beta                 85.095(8)
_cell_angle_gamma                69.032(6)
_cell_formula_units_Z            2
_cell_length_a                   8.980(2)
_cell_length_b                   11.866(3)
_cell_length_c                   12.682(4)
_cell_measurement_reflns_used    4209
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1257.2(6)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10284
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.758
_refine_ls_extinction_coef       0.0026(5)
_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   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0334P)^2^+1.0060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                5122
_reflns_number_total             5685
_reflns_threshold_expression     ' I>2\s(I)'
_cod_data_source_file            fa3015.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P -1         '
_cod_database_code               2015418
_cod_database_fobs_code          2015418