Phosphine control of the oxidative addition chemistry of tetrathiocins to palladium(0): characterization of mono-, di-, and hexanuclear palladium(II) dithiolate complexes.
Wrixon, Justin D.; Hayward, John J.; Rawson, Jeremy M.; Inorganic chemistry 54 (2015) 9384–9386; doi:10.1021/acs.inorgchem.5b01555

data_4346466
_publ_section_title
;
 Phosphine control of the oxidative addition chemistry of tetrathiocins to
 palladium(0): characterization of mono-, di-, and hexanuclear
 palladium(II) dithiolate complexes.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9384
_journal_page_last               9386
_journal_paper_doi               10.1021/acs.inorgchem.5b01555
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C52 H46 O4 P2 Pd2 S4, 3(C H2 Cl2)'
_chemical_formula_sum            'C55 H52 Cl6 O4 P2 Pd2 S4'
_chemical_formula_weight         1392.714
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.9591(17)
_cell_length_b                   20.351(2)
_cell_length_c                   8.4374(8)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.33
_cell_volume                     2912.0(5)
_computing_cell_refinement       'Bruker APEX-II'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker APEX-II'
_computing_molecular_graphics    'Mercury v3.0'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.8132
_exptl_absorpt_correction_T_min  0.7198
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_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.485
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(13)
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_refine_ls_number_parameters     339
_refine_ls_number_reflns         6634
_refine_ls_number_restraints     7
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_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+1.5805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                6538
_reflns_number_total             6634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01555_si_003.cif
_cod_data_source_block           jw004
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2912.1(5)
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               4346466