Bis(amidinato)germylenerhodium Complexes: Synthesis, Structure, and Density Functional Theory Calculations
Dimitri Matioszek; Nathalie Saffon; Jean-Marc Sotiropoulos; Karinne Miqueu; Annie Castel; Jean Escudié; Inorganic Chemistry 51 (2012) 11716–11721; doi:10.1021/ic3016194

data_4330888
_publ_section_title
;
 Bis(amidinato)germylenerhodium Complexes: Synthesis, Structure, and
 Density Functional Theory Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11716
_journal_page_last               11721
_journal_paper_doi               10.1021/ic3016194
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C42 H68 Cl Ge N4 O Rh'
_chemical_formula_weight         855.95
_chemical_name_systematic
; 
 ? 
;
_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                87.584(2)
_cell_angle_beta                 86.103(2)
_cell_angle_gamma                87.405(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7561(5)
_cell_length_b                   13.3498(6)
_cell_length_c                   13.6919(6)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.27
_cell_volume                     2140.01(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37198
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.15
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.7325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8662
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+1.9213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                7777
_reflns_number_total             8662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3016194_si_001_1.cif
_cod_data_source_block           2b
_cod_original_cell_volume        2140.02(16)
_cod_database_code               4330888