Mixed Valency in Quadruple Hydrogen-Bonded Dimers of Bis(biimidazolate)dirhodium Complexes.
Jin-Long, ?; Matsuda, Yuki; Uemura, Kazuhiro; Ebihara, Masahiro; Inorganic chemistry 54 (2015) 2331–; doi:10.1021/ic502953b

data_4342442
_publ_section_title
;
 Mixed Valency in Quadruple Hydrogen-Bonded Dimers of
 Bis(biimidazolate)dirhodium Complexes.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2331
_journal_paper_doi               10.1021/ic502953b
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C56 H56 N8 O4 P2 Rh2, 2Cl, H2 O, C7 H8'
_chemical_formula_sum            'C63 H66 Cl2 N8 O5 P2 Rh2'
_chemical_formula_weight         1353.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 92.779(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.168(7)
_cell_length_b                   10.2692(15)
_cell_length_c                   27.496(4)
_cell_measurement_reflns_used    25194
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     12457(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1374
_diffrn_reflns_av_sigmaI/netI    0.1679
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            48960
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.986792
_exptl_absorpt_correction_T_min  0.845481
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5552
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         14248
_refine_ls_number_restraints     425
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1987
_refine_ls_R_factor_gt           0.1109
_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^)+(0.0661P)^2^+7.8064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2344
_reflns_number_gt                7496
_reflns_number_total             14248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502953b_si_003.cif
_cod_data_source_block           '[2(PPh3)2]Cl2.H2O.C7H8'
_cod_depositor_comments
'Adding full bibliography for 4342442--4342446.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4342442