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_7708596
_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            'C23 H28.03 Cl0.89 I1.11 N4 O4.51 Re'
_chemical_formula_weight         791.37
_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
;
2021-10-02 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.751(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9804(3)
_cell_length_b                   10.6322(3)
_cell_length_c                   12.5079(4)
_cell_measurement_reflns_used    7589
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.6560
_cell_measurement_theta_min      4.1460
_cell_volume                     1325.73(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13244
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.730
_diffrn_reflns_theta_min         3.192
_exptl_absorpt_coefficient_mu    6.003
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.982
_exptl_crystal_description       needle
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.009
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 2406 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6236
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0129P)^2^+1.0671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.779
_reflns_number_gt                5735
_reflns_number_total             6236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02928b2.cif
_cod_data_source_block           pdn1901
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7708596
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.389
_shelx_estimated_absorpt_t_max   0.711
_shelx_res_checksum              88375