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_7704848
_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_sum            'C37 H32 Cl7 Co Ir N2 O P2'
_chemical_formula_weight         1081.86
_chemical_name_common            IrCo_1
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 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                 108.649(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.731(7)
_cell_length_b                   12.688(4)
_cell_length_c                   15.533(5)
_cell_measurement_reflns_used    9599
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.5453
_cell_measurement_theta_min      2.5186
_cell_volume                     4058(2)
_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  'SHELXTL XL 2018/3 (Bruker AXS, 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  0.0743
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30888
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.89
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    4.258
_exptl_absorpt_correction_T_max  0.00
_exptl_absorpt_correction_T_min  0.00
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.494
_exptl_crystal_size_min          0.390
_refine_diff_density_max         3.992
_refine_diff_density_min         -1.083
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.040(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9186
_refine_ls_number_restraints     421
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+43.4173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                7574
_reflns_number_total             9186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01801e2.cif
_cod_data_source_block           IrCo_1
_cod_depositor_comments
;Adding full bibliography for 7704847--7704849.cif.

 Adding full bibliography for 7704847--7704849.cif.
;
_cod_original_cell_volume        4058.(2)
_cod_database_code               7704848
_shelx_res_checksum              33250