Optoelectronic properties and structural effects of the incremental addition of pyridyl moieties on a rhodium dimer.
Chartrand, Daniel; Hanan, Garry S.; The journal of physical chemistry. A 118 (2014) 10340–10352; doi:10.1021/jp502243c

data_1517273
_publ_section_title
;
 Optoelectronic properties and structural effects of the incremental
 addition of pyridyl moieties on a rhodium dimer.
;
_journal_issue                   45
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              10340
_journal_page_last               10352
_journal_paper_doi               10.1021/jp502243c
_journal_volume                  118
_journal_year                    2014
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         '2(C81 H60 Br3 N9 Rh2), 3(C H2 Cl2)'
_chemical_formula_sum            'C82.5 H63 Br3 Cl3 N9 Rh2'
_chemical_formula_weight         1732.32
_chemical_name_systematic
; 
 mono(N,N'-diphenyl-4-pyrid-4-ylbenzamidinate)-tris(N,N'-diphenyl-4-
bromobenzamidinate) dirhodium, dichloromethane 1.5-solvate
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_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            2
_cell_length_a                   14.7855(7)
_cell_length_b                   14.7855(7)
_cell_length_c                   17.6398(9)
_cell_measurement_reflns_used    53250
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.07
_cell_measurement_theta_min      3.90
_cell_volume                     3856.3(3)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            84308
_diffrn_reflns_theta_full        67.35
_diffrn_reflns_theta_max         67.35
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    6.625
_exptl_absorpt_correction_T_max  0.5886
_exptl_absorpt_correction_T_min  0.4630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1734
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), 1400 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.057(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3198
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0578
_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^)+(0.1154P)^2^+10.0386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                3100
_reflns_number_total             3198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jp502243c_si_002.cif
_cod_data_source_block           dane34
_cod_depositor_comments
'Adding full bibliography for 1517273--1517276.cif.'
_cod_original_sg_symbol_H-M      I4
_cod_original_formula_sum        'C82.50 H63 Br3 Cl3 N9 Rh2'
_cod_database_code               1517273