[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_7719799
_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         'C29 H36 Cl2 N P Pd, 3(C H2 Cl2)'
_chemical_formula_sum            'C32 H42 Cl8 N P Pd'
_chemical_formula_weight         861.706
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2025-07-03
_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                99.608(1)
_cell_angle_beta                 98.953(1)
_cell_angle_gamma                111.808(1)
_cell_formula_units_Z            2
_cell_length_a                   10.0424(4)
_cell_length_b                   10.6411(4)
_cell_length_c                   18.8506(6)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.63
_cell_volume                     1791.15(12)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9931
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.9986
_diffrn_reflns_Laue_measured_fraction_max 0.9931
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42594
_diffrn_reflns_point_group_measured_fraction_full 0.9986
_diffrn_reflns_point_group_measured_fraction_max 0.9931
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version2016/2 (Krause, et. al., 2015)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             876.880
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.189
_refine_diff_density_max         1.2289
_refine_diff_density_min         -1.1331
_refine_diff_density_rms         0.1307
_refine_ls_d_res_high            0.7471
_refine_ls_d_res_low             9.0266
_refine_ls_goodness_of_fit_ref   1.0404
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    69
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0404
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+2.0209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                7928
_reflns_number_total             8951
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02523k2.cif
_cod_data_source_block           CS_SB_008_0m_a
_cod_depositor_comments
'Adding full bibliography for 7719798--7719801.cif.'
_cod_database_code               7719799
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C14(H14), C16(H16), C18(H18), C24(H24), C26(H26), C28(H28)
1.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b), C15(H15a,H15b), C17(H17a,
 H17b), C19(H19a,H19b), C21(H21a,H21b), C22(H22a,H22b), C23(H23a,H23b),
 C25(H25a,H25b), C27(H27a,H27b), C29(H29a,H29b), C30(H30a,H30b), C31(H31a,H31b),
  C32(H32a,H32b)
1.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'