Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study
Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.; Chemical Science 4 (2013) 4470–; doi:10.1039/c3sc51641e

data_1514641
_publ_section_title
;
 Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds
 with unusual structural and electronic properties: a comprehensive
 experimental and theoretical study
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              4470
_journal_paper_doi               10.1039/c3sc51641e
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C40 H46 B2 F8 N12 Rh2'
_chemical_formula_weight         1074.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_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            8
_cell_length_a                   14.126(3)
_cell_length_b                   21.399(4)
_cell_length_c                   31.434(6)
_cell_measurement_temperature    110(2)
_cell_volume                     9502(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            83459
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.9067
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.076
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0434P)^2^+35.3455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                6030
_reflns_number_total             8110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51641e.txt
_cod_data_source_block           g:\xray\frames\yong01~1\work1\yong015
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1514641