Photophysical and electrochemical properties of new ortho-metalated complexes of rhodium(III) containing 2,2'-dipyridylketone and 2,2'-dipyridylamine. An experimental and theoretical study.
Su, Wei Lin; Yu, Yu Cheng; Tseng, Mei Ching; Wang, Shao Pin; Huang, Wen Liang; Dalton transactions (Cambridge, England : 2003)  (2007) 3440–3449; doi:10.1039/b703216a

data_7005569
_publ_section_title
;
 Photophysical and electrochemical properties of new ortho-metalated
 complexes of rhodium(III) containing 2,2'-dipyridylketone and
 2,2'-dipyridylamine. An experimental and theoretical study.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3440
_journal_page_last               3449
_journal_paper_doi               10.1039/b703216a
_journal_year                    2007
_chemical_formula_moiety         'C99 H76 F18 N12 O5 P3 Rh3'
_chemical_formula_sum            'C99 H76 F18 N12 O5 P3 Rh3'
_chemical_formula_weight         2257.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 104.44
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.8740(2)
_cell_length_b                   12.88590(10)
_cell_length_c                   29.9331(3)
_cell_measurement_reflns_used    84829
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     9664.71(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            71797
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.8109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1322
_refine_ls_number_reflns         17558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0793P)^2^+17.9180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                12663
_reflns_number_total             17558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703216a.txt
_cod_data_source_block           4873
_cod_original_cell_volume        9664.63(14)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7005569