Substituent and Isomer Effects on Structural, Spectroscopic, and Electrochemical Properties of Dirhodium(III,II) Complexes Containing Four Identical Unsymmetrical Bridging Ligands
Karl M. Kadish; Tuan D. Phan; Lingamallu Giribabu; Eric Van Caemelbecke; John L. Bear; Inorganic Chemistry 42 (2003) 8663–8673; doi:10.1021/ic034963l

data_4312815
_publ_section_title
;
 Substituent and Isomer Effects on Structural, Spectroscopic, and
 Electrochemical Properties of Dirhodium(III,II) Complexes Containing Four
 Identical Unsymmetrical Bridging Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8663
_journal_page_last               8673
_journal_paper_doi               10.1021/ic034963l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C44 H32 N8 F4 Cl Rh2, 2 C H2 Cl2'
_chemical_formula_sum            'C46 H36 Cl5 F4 N8 Rh2'
_chemical_formula_weight         1159.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           104
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2n'
_symmetry_space_group_name_H-M   'P 4 n c'
_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                   15.2139(8)
_cell_length_b                   15.2139(8)
_cell_length_c                   9.6116(7)
_cell_measurement_reflns_used    4116
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      1.89
_cell_volume                     2224.7(2)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6685
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.9187
_exptl_absorpt_correction_T_min  0.7386
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Square column'
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1490
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+2.3347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                1230
_reflns_number_total             1672
_reflns_threshold_expression     >4igma(I)
_cod_data_source_file            ic034963lsi20030917_093709.cif
_cod_data_source_block           k677
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C46 H36 N8 F4 Cl5 Rh2'
_cod_database_code               4312815