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_7018741
_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 H44 N4 O8 P2 Pd S4, C4 H8 O2'
_chemical_formula_sum            'C34 H52 N4 O10 P2 Pd S4'
_chemical_formula_weight         973.38
_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                111.262(10)
_cell_angle_beta                 104.326(7)
_cell_angle_gamma                92.377(7)
_cell_formula_units_Z            1
_cell_length_a                   9.3910(5)
_cell_length_b                   9.6617(10)
_cell_length_c                   13.2526(14)
_cell_measurement_reflns_used    5895
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.2426
_cell_measurement_theta_min      2.2656
_cell_volume                     1074.23(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.45 (release 19-11-2010 CrysAlis171 .NET)
(compiled Nov 19 2010,18:13:43)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.45 (release 19-11-2010 CrysAlis171 .NET)
(compiled Nov 19 2010,18:13:43)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '110 images, \D\F 2.0\%'
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_radiation_source         'Rigaku Ultra 18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8795
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.45 (release 19-11-2010 CrysAlis171 .NET)
(compiled Nov 19 2010,18:13:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.098
_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     255
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0413P)^2^+0.9112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                3371
_reflns_number_total             3669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12466a.txt
_cod_data_source_block           safin95
_cod_original_cell_volume        1074.23(17)
_cod_database_code               7018741