Comparison of ancillary ligand effects between 2,2'-bipyridine and 2-(2'-pyridyl)phenyl in the linkage and bridging isomerism of 5-methyltetrazolato iridium(III) and/or rhodium(III) complexes.
Takayama, Asuka; Suzuki, Takayoshi; Ikeda, Miyu; Sunatsuki, Yukinari; Kojima, Masaaki; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14556–14567; doi:10.1039/c3dt51667a

data_7023641
_publ_section_title
;
 Comparison of ancillary ligand effects between 2,2'-bipyridine and
 2-(2'-pyridyl)phenyl in the linkage and bridging isomerism of
 5-methyltetrazolato iridium(III) and/or rhodium(III) complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14556
_journal_page_last               14567
_journal_paper_doi               10.1039/c3dt51667a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C44 H49 N6 Rh2 1+, B F4 1-, 0.5(C2 H3 N), 0.25(H2 O)'
_chemical_formula_sum            'C45 H51 B F4 Ir N6.5 O0.25 Rh'
_chemical_formula_weight         1068.84
_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                99.082(2)
_cell_angle_beta                 111.484(3)
_cell_angle_gamma                96.501(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6443(9)
_cell_length_b                   14.1518(8)
_cell_length_c                   14.4628(8)
_cell_measurement_reflns_used    17236
_cell_measurement_temperature    192(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.04
_cell_volume                     2151.6(2)
_computing_cell_refinement       'Process auto'
_computing_data_collection       'Process auto'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'ortep-3 for win'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      192(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-axis rapid'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21169
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    3.531
_exptl_absorpt_correction_T_max  0.7191
_exptl_absorpt_correction_T_min  0.3324
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1063
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.527
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9779
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+9.5763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                8380
_reflns_number_total             9779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt51667a.txt
_cod_data_source_block           comp12b
_cod_original_formula_sum        'C45 H51 B F4 Ir N6.50 O0.25 Rh'
_cod_database_code               7023641