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_7701128
_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 In Ir N3 P2'
_chemical_formula_weight         865.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-09-10 deposited with the CCDC.    2019-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.55730(10)
_cell_length_b                   16.21090(10)
_cell_length_c                   16.27450(10)
_cell_measurement_reflns_used    9476
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.7150
_cell_measurement_theta_min      3.8140
_cell_volume                     3049.10(4)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_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  0.0246
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9996
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.879
_diffrn_reflns_theta_min         3.849
_exptl_absorpt_coefficient_mu    17.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57441
_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 0.06658 before and 0.03993 after correction.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.398(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0308P)^2^+1.8631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0524
_reflns_Friedel_coverage         0.639
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.782
_reflns_number_gt                5392
_reflns_number_total             5442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03443a3.cif
_cod_data_source_block           3In_PInPIrCl2
_cod_depositor_comments
'Adding full bibliography for 7701125--7701129.cif.'
_cod_database_code               7701128
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.267
_shelx_estimated_absorpt_t_max   0.615
_shelx_res_checksum              44457