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_7023632
_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         'C23 H26 Ir N5'
_chemical_formula_sum            'C23 H26 Ir N5'
_chemical_formula_weight         564.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   8.7519(5)
_cell_length_b                   14.9783(7)
_cell_length_c                   31.9899(14)
_cell_measurement_reflns_used    252332
_cell_measurement_temperature    192(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.00
_cell_volume                     4193.5(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Ortep3 for win'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      192(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            38798
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    6.387
_exptl_absorpt_correction_T_max  0.7005
_exptl_absorpt_correction_T_min  0.2981
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+4.7222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                3861
_reflns_number_total             4801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt51667a.txt
_cod_data_source_block           comp3
_cod_original_cell_volume        4193.5(3)
_cod_database_code               7023632