Synthesis of a new series of Ni(ii), Cu(ii), Co(ii) and Pd(ii) complexes with an ONS donor Schiff base: crystal structure, DFT study and catalytic investigation of palladium and nickel complexes towards deacylative sulfenylation of active methylenes and regioselective 3-sulfenylation of indoles via thiouronium salt formation.
Devi, Namita; Sarma, Kuladip; Rahaman, Rajjakfur; Barman, Pranjit; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4583–4595; doi:10.1039/c7dt04635a

data_7045639
_publ_section_title
;
 Synthesis of a new series of Ni(ii), Cu(ii), Co(ii) and Pd(ii) complexes
 with an ONS donor Schiff base: crystal structure, DFT study and catalytic
 investigation of palladium and nickel complexes towards deacylative
 sulfenylation of active methylenes and regioselective 3-sulfenylation of
 indoles via thiouronium salt formation.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4583
_journal_page_last               4595
_journal_paper_doi               10.1039/c7dt04635a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C20.5 H15 Br Cl3 N O Pd S'
_chemical_formula_weight         616.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-09 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.098(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6104(7)
_cell_length_b                   19.4262(12)
_cell_length_c                   21.1694(14)
_cell_measurement_reflns_used    1548
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.93
_cell_measurement_theta_min      3.61
_cell_volume                     4319.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_sigmaI/netI    0.1706
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31336
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         1.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  0.5540
_exptl_absorpt_correction_T_min  0.4192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.687
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         11068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                5241
_reflns_number_total             11068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt04635a2.cif
_cod_data_source_block           bs_p3_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2018-02-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 7045639.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C41 H30 Br2 Cl6 N2 O2 Pd2 S2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1232.11
_cod_database_code               7045639