Halogen anion-induced formation of [(PdLX)(2)] (X = Cl(-), Br(-), I(-)) vs. [PdL(2)] (L = [6-MeO(O)CC(6)H(4)NHC(S)NP(S)(OiPr)(2)](-)): Reversible photoinduced cis/trans isomerization of [PdL(2)].
Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Garcia, Yann; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4324–4327; doi:10.1039/c2dt12466a

data_7018740
_publ_section_title
;
 Halogen anion-induced formation of [(PdLX)(2)] (X = Cl(-), Br(-), I(-))
 vs. [PdL(2)] (L = [6-MeO(O)CC(6)H(4)NHC(S)NP(S)(OiPr)(2)](-)): Reversible
 photoinduced cis/trans isomerization of [PdL(2)].
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4324
_journal_page_last               4327
_journal_paper_doi               10.1039/c2dt12466a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C30 H46 Cl2 N4 O9 P2 Pd2 S4'
_chemical_formula_sum            'C30 H46 Cl2 N4 O9 P2 Pd2 S4'
_chemical_formula_weight         1080.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.140(9)
_cell_angle_beta                 99.678(7)
_cell_angle_gamma                108.160(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6119(9)
_cell_length_b                   11.1471(14)
_cell_length_c                   13.3906(9)
_cell_measurement_reflns_used    3261
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.7052
_cell_measurement_theta_min      2.0506
_cell_volume                     1126.7(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '120 images, \D\F 2.0\%'
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6570
_diffrn_reflns_theta_full        21.75
_diffrn_reflns_theta_max         21.75
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
The unit cell contains 1 H2O molecule which has been
treated as a diffuse contribution to the overall
scattering without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0654
_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^)+(0.1124P)^2^+3.7458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                1990
_reflns_number_total             2535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12466a.txt
_cod_data_source_block           safin87
_cod_database_code               7018740