Heterobimetallic complexes of IrM (M = Fe<sup>II</sup>, Co<sup>II</sup>, and Ni<sup>II</sup>) core and bridging 2-(diphenylphosphino)pyridine: electronic structure and electrochemical behavior.
Cherepakhin, Valeriy; Hellman, Ashley; Lan, Zhenzhuo; Mallikarjun Sharada, Shaama; Williams, Travis J.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10509–10515; doi:10.1039/d0dt01801e

data_7704849
_publ_section_title
;
 Heterobimetallic complexes of IrM (M = Fe<sup>II</sup>, Co<sup>II</sup>,
 and Ni<sup>II</sup>) core and bridging 2-(diphenylphosphino)pyridine:
 electronic structure and electrochemical behavior.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10509
_journal_page_last               10515
_journal_paper_doi               10.1039/d0dt01801e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C35 H28 Cl3 Ir N2 Ni O P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C37 H32 Cl7 Ir N2 Ni O P2'
_chemical_formula_weight         1081.64
_chemical_name_common            IrNi
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-06-30 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.673(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.717(4)
_cell_length_b                   16.846(6)
_cell_length_c                   24.683(9)
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.2947
_cell_measurement_theta_min      2.4124
_cell_volume                     3983(3)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'SHELXTL XL 2018/3 (Bruker AXS, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            95672
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_T_max  0.10
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.105
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_refine_diff_density_min         -1.278
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         11264
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+36.4461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                9735
_reflns_number_total             11264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01801e2.cif
_cod_data_source_block           Val
_cod_depositor_comments
;Adding full bibliography for 7704847--7704849.cif.

 Adding full bibliography for 7704847--7704849.cif.
;
_cod_original_cell_volume        3983.(2)
_cod_database_code               7704849
_shelx_res_checksum              77941