Sterically hindered selenoether ligands: palladium(II) complexes as catalytic activators for Suzuki-Miyaura coupling
Singh, Ajai kumar; Kumar, Umesh; Dubey, Pooja; Singh, Ved Vati; Prakash, Om; RSC Advances  (2014) –; doi:10.1039/C4RA06313A

data_7217824
_publ_section_title
;
 Sterically hindered selenoether ligands: palladium(II) complexes as
 catalytic activators for Suzuki-Miyaura coupling
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA06313A
_journal_year                    2014
_chemical_formula_moiety         'C23 H30 Cl N O Pd Se'
_chemical_formula_sum            'C23 H30 Cl N O Pd Se'
_chemical_formula_weight         557.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 90.00
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_cell_length_b                   10.0631(4)
_cell_length_c                   43.0466(17)
_cell_measurement_reflns_used    3641
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
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_cell_volume                     4731.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            17970
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.449
_exptl_absorpt_correction_T_max  0.586
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
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_refine_diff_density_max         0.401
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     259
_refine_ls_number_reflns         4153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+8.0910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                3702
_reflns_number_total             4159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra06313a2.cif
_cod_data_source_block           uk-11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4731.5(3)
_cod_database_code               7217824