Design and photophysical studies of iridium(iii)-cobalt(iii) dyads and their application for dihydrogen photo-evolution.
Lentz, Cédric; Schott, Olivier; Auvray, Thomas; Hanan, Garry S.; Elias, Benjamin; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15567–15576; doi:10.1039/c9dt01989h

data_7700646
_publ_section_title
;
 Design and photophysical studies of iridium(iii)-cobalt(iii) dyads and
 their application for dihydrogen photo-evolution.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15567
_journal_page_last               15576
_journal_paper_doi               10.1039/c9dt01989h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C37 H27 Ir N5, F6 P'
_chemical_formula_sum            'C37 H27 F6 Ir N5 P'
_chemical_formula_weight         878.80
_chemical_name_systematic        Ir(phenylpyridine)2(2,2?;5?,4??-terpyridine)PF6
_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
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc204prm
_audit_creation_date             2018-06-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-25 deposited with the CCDC.    2019-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.629(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7575(4)
_cell_length_b                   35.7671(18)
_cell_length_c                   11.0138(6)
_cell_measurement_reflns_used    9197
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.49
_cell_measurement_theta_min      3.23
_cell_volume                     3379.0(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            102448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         63.467
_diffrn_reflns_theta_min         2.149
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.751
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.4286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1554 before and 0.0902 after correction. The Ratio of minimum to maximum transmission is 0.5697. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'slow diffusion of diisopropylther into acetonitrile'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00283(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0351P)^2^+8.3564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8376
_reflns_number_total             8390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01989h2.cif
_cod_data_source_block           schot1
_cod_depositor_comments
'Adding full bibliography for 7700646--7700648.cif.'
_cod_database_code               7700646
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.762
_shelx_estimated_absorpt_t_min   0.286
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C22(H22),
 C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34),
  C35(H35), C38(H38), C39(H39), C110(H110), C112(H112), C113(H113), C114(H114),
 C115(H115), C210(H210), C211(H211), C310(H310), C311(H311)
;
_shelx_res_checksum              53217
_shelx_fab_checksum              35872
_olex2_submission_special_instructions 'No special instructions were received'