Synthesis, structure, and reactivity of pincer-type iridium complexes having gallyl- and indyl-metalloligands utilizing 2,5-bis(6-phosphino-2-pyridyl)pyrrolide as a new scaffold for metal-metal bonds.
Takaya, Jun; Hoshino, Mayuko; Ueki, Kanako; Saito, Narumasa; Iwasawa, Nobuharu; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14606–14610; doi:10.1039/c9dt03443a

data_7701126
_publ_section_title
;
 Synthesis, structure, and reactivity of pincer-type iridium complexes
 having gallyl- and indyl-metalloligands utilizing
 2,5-bis(6-phosphino-2-pyridyl)pyrrolide as a new scaffold for metal-metal
 bonds.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14606
_journal_page_last               14610
_journal_paper_doi               10.1039/c9dt03443a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C26 H36 Cl3 Ga Ir N3 P2'
_chemical_formula_weight         820.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-10 deposited with the CCDC.    2019-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.60990(10)
_cell_length_b                   15.9873(2)
_cell_length_c                   15.7952(2)
_cell_measurement_reflns_used    8985
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.3870
_cell_measurement_theta_min      3.7980
_cell_volume                     2930.55(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.817
_diffrn_reflns_theta_min         3.809
_exptl_absorpt_coefficient_mu    13.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

Rint was 0.11259 before and 0.07859 after correction.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.7316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5263
_reflns_number_total             5705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03443a3.cif
_cod_data_source_block           3Ga_PGaPIrCl2
_cod_depositor_comments
'Adding full bibliography for 7701125--7701129.cif.'
_cod_database_code               7701126
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16386