A comparison of the coordination behaviour of R<sub>2</sub>PCH<sub>2</sub>BMe<sub>2</sub> (R = Me <i>vs.</i> Ph) ambiphilic ligands with late transition metals.
Paskaruk, Katia M.; Emslie, David J. H.; Britten, James F.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt02538a

data_7714178
_publ_section_title
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 A comparison of the coordination behaviour of
 R<sub>2</sub>PCH<sub>2</sub>BMe<sub>2</sub> (R = Me <i>vs.</i> Ph)
 ambiphilic ligands with late transition metals.
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_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02538a
_journal_year                    2023
_chemical_formula_moiety         'C13 H26 B Cl Ir P'
_chemical_formula_sum            'C13 H26 B Cl Ir P'
_chemical_formula_weight         451.77
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-06-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-18 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8277(4)
_cell_length_b                   13.3793(3)
_cell_length_c                   12.6036(3)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.53
_cell_measurement_theta_min      2.663
_cell_volume                     3143.15(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.95
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            170316
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         43.278
_diffrn_reflns_theta_min         2.584
_exptl_absorpt_coefficient_mu    8.745
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.1123.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.156
_refine_diff_density_max         3.271
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         23508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+4.9436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17350
_reflns_number_total             23508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02538a3.cif
_cod_data_source_block           IrClCODMePBMe
_cod_database_code               7714178
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.342
_shelx_estimated_absorpt_t_min   0.108
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1A(H1A), C2A(H2A), C5A(H5A), C6A(H6A), C1B(H1B), C2B(H2B), C5B(H5B), C6B(H6B)
2.b Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C4A(H4AA,H4AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C11A(H11A,
 H11B), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C7B(H7BA,H7BB), C8B(H8BA,H8BB),
 C11B(H11C,H11D)
2.c Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C12A(H12A,H12B,H12C), C13A(H13A,
 H13B,H13C), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F), C12B(H12D,H12E,H12F),
 C13B(H13D,H13E,H13F)
;
_shelx_res_checksum              58066
_olex2_submission_special_instructions 'No special instructions were received'