Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions
Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro; Acta Crystallographica Section B 70 (2014) 1006–1019; doi:10.1107/S2052520614021428

data_2105972
_publ_section_title
;
 Assembled structures of tetrakis(biimidazole)dirhodium complexes
 hydrogen-bonded with common inorganic anions
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1006
_journal_page_last               1019
_journal_paper_doi               10.1107/S2052520614021428
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C60 H60 N38 Rh4, 8(Cl O4), 11.41(H2 O)'
_chemical_formula_sum            'C60 H82.82 Cl8 N38 O43.41 Rh4'
_chemical_formula_weight         2726.26
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   20.289(4)
_cell_length_b                   21.524(5)
_cell_length_c                   22.450(5)
_cell_measurement_reflns_used    19919
_cell_measurement_temperature    296.1500
_cell_measurement_theta_max      27.4823
_cell_measurement_theta_min      3.0520
_cell_volume                     9804(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku Corporation, 2001)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72426
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.8839
_exptl_absorpt_correction_T_min  0.8070
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Higashi, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5488
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.488
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         11220
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0915
_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^)+(0.0905P)^2^+33.6829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2309
_reflns_number_gt                8509
_reflns_number_total             11220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ry5061sup1.cif
_cod_data_source_block           VII
_cod_database_code               2105972
_publcif_datablock.id            {3bd9a5f1-4b1f-4938-a3b4-b9867c6173c3}