Isolation of an [SNS]Pd(II) pincer with a water ladder and its Suzuki coupling activity in water.
Bai, Shi-Qiang; Hor, T S Andy; Chemical communications (Cambridge, England)  (2008) 3172–3174; doi:10.1039/b802043d

data_7103204
_publ_section_title
;
 Isolation of an [SNS]Pd(II) pincer with a water ladder and its Suzuki
 coupling activity in water.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3172
_journal_page_last               3174
_journal_paper_doi               10.1039/b802043d
_journal_year                    2008
_chemical_formula_sum            'C12 H31 Cl2 N O2 Pd S2'
_chemical_formula_weight         462.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_formula_units_Z            2
_cell_length_a                   5.3641(7)
_cell_length_b                   13.4053(17)
_cell_length_c                   15.300(2)
_cell_measurement_reflns_used    3737
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.58
_cell_volume                     1000.5(2)
_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      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_av_R_equivalents  0.0333
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_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8989
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.9205
_exptl_absorpt_correction_T_min  0.6036
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sababs, (Sheldrick 2001)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             476
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_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.481
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3524
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_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0676P)^2^+0.9973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                3093
_reflns_number_total             3524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802043d.txt
_cod_data_source_block           HOR
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103204