Remote Control: Stereoselective Coordination of Electron-Deficient 2,2’-bipyridine Ligands to Re(I) and Ir(III) Cores
Newman, Paul David; Kariuki, Benson; Lowy, Phoebe; Jerwood, Kimberley; Deeming, Laura; Dalton Transactions  (2021) –; doi:10.1039/D1DT02928B

data_7708594
_publ_section_title
;
 Remote Control: Stereoselective Coordination of Electron-Deficient
 2,2&#x2019;-bipyridine Ligands to Re(I) and Ir(III) Cores
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02928B
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C46 H53 B2 F8 Ir N6 O3'
_chemical_formula_weight         1103.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-07-22 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.58820(10)
_cell_length_b                   13.3127(2)
_cell_length_c                   20.2920(3)
_cell_measurement_reflns_used    13701
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      76.5510
_cell_measurement_theta_min      4.3610
_cell_volume                     2319.87(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23557
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.724
_diffrn_reflns_theta_min         3.971
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.258
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.139
_refine_diff_density_max         1.556
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 4236 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         9669
_refine_ls_number_restraints     488
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0479P)^2^+0.8788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                9349
_reflns_number_total             9669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02928b2.cif
_cod_data_source_block           pdn2008
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7708594
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.380
_shelx_estimated_absorpt_t_max   0.477
_shelx_res_checksum              75291