Palladium complex of macrocyclic selenium ligand: Catalyst for dehydroxymethylation of dihydroxy compounds
Joshi, Hemant; Kumar, Sunil; Singh, Sohan; Mahala, Suman; Janjani, Prachi; Rajagopala Reddy, S.; Rom, Tanmay; Paul, Avijit; Roy, Partha; Dalton Transactions  (2023) –; doi:10.1039/D3DT00375B

data_7712537
_publ_section_title
;
 Palladium complex of macrocyclic selenium ligand: Catalyst for
 dehydroxymethylation of dihydroxy compounds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00375B
_journal_year                    2023
_chemical_formula_sum            'C44 H52 Cl2 O4 Pd Se2'
_chemical_formula_weight         980.07
_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_method           SHELXL-2018/3
_audit_update_record
;
2022-07-25 deposited with the CCDC.	2023-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.150(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3388(17)
_cell_length_b                   10.2891(7)
_cell_length_c                   18.3315(12)
_cell_measurement_reflns_used    7581
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      3.132
_cell_volume                     4336.6(5)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON II diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75216
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.132
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block type'
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.685
_exptl_transmission_factor_min   0.549
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0325P)^2^+2.7400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6537
_reflns_number_total             7581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00375b2.cif
_cod_data_source_block           Compound(HJSK128)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712537
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.549
_shelx_estimated_absorpt_t_max   0.685
_shelx_res_checksum              86400