[Di(1-adamantyl)](aryl)phosphine ligands: synthesis, palladium complexation, and catalytic activity.
Sivarajan, Chinraj; Mitra, Raja; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17073–17077; doi:10.1039/d5dt02523k

data_7719798
_publ_section_title
;
 [Di(1-adamantyl)](aryl)phosphine ligands: synthesis, palladium
 complexation, and catalytic activity.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17073
_journal_page_last               17077
_journal_paper_doi               10.1039/d5dt02523k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C30 H37 P'
_chemical_formula_sum            'C30 H37 P'
_chemical_formula_weight         428.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2025-06-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-07-03 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.423(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8159(7)
_cell_length_b                   19.310(2)
_cell_length_c                   17.618(2)
_cell_measurement_reflns_used    7493
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.54
_cell_volume                     2318.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX4 (Bruker, 2022)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest eco'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21277
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         3.130
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version2016/2 (Krause, et. al., 2015)'
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       Block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0405P)^2^+0.8439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4417
_reflns_number_total             5701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02523k2.cif
_cod_data_source_block           cssa204_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 7719798--7719801.cif.'
_cod_database_code               7719798
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C17(H17), C15(H15), C25(H25), C27(H27), C29(H29), C19(H19)
1.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C14(H14A,H14B), C12(H12A,H12B), C22(H22A,H22B), C28(H28A,
 H28B), C30(H30A,H30B), C23(H23A,H23B), C16(H16A,H16B), C20(H20A,H20B),
 C13(H13A,H13B), C18(H18A,H18B), C26(H26A,H26B)
1.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C2(H2), C7(H7), C3(H3), C6(H6), C5(H5)
;
_olex2_submission_original_sample_id CSSA204
_olex2_submission_special_instructions 'No special instructions were received'