Methanol-Triggered Turn-On-Type Photoluminescence in L-Cysteinato Palladium(II) and Platinum(II) Complexes Supported by a Bis(diphenylphosphine) Ligand.
Yoshinari, Nobuto; Shimizu, Tsutomu; Nozaki, Koichi; Konno, Takumi; Inorganic chemistry 55 (2016) 2030–2036; doi:10.1021/acs.inorgchem.5b02363

data_4346922
_publ_section_title
;
 Methanol-Triggered Turn-On-Type Photoluminescence in L-Cysteinato
 Palladium(II) and Platinum(II) Complexes Supported by a
 Bis(diphenylphosphine) Ligand.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2030
_journal_page_last               2036
_journal_paper_doi               10.1021/acs.inorgchem.5b02363
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C30 H31 N O2 P2 Pd S, 7(O)'
_chemical_formula_sum            'C30 H31 N O9 P2 Pd S'
_chemical_formula_weight         749.95
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.292(6)
_cell_angle_beta                 71.117(5)
_cell_angle_gamma                69.573(5)
_cell_formula_units_Z            4
_cell_length_a                   13.1073(8)
_cell_length_b                   15.7964(8)
_cell_length_c                   19.3997(8)
_cell_measurement_reflns_used    18703
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      3.06
_cell_volume                     3549.5(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28711
_diffrn_reflns_point_group_measured_fraction_full 0.822
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.061
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 8460 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1445
_refine_ls_number_reflns         25436
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+3.5876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.585
_reflns_Friedel_fraction_full    0.648
_reflns_Friedel_fraction_max     0.577
_reflns_number_gt                24121
_reflns_number_total             25436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02363_si_002.cif
_cod_data_source_block           2c
_cod_depositor_comments
;

2020-07-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C120 H124 N4 O36 P8 Pd4 S4'
_cod_original_formula_weight         2999.82
_cod_original_formula_moiety         '4(C30 H31 N O2 P2 Pd S), 28(O)'
_cod_original_formula_units_Z            1
_cod_database_code               4346922
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              53821
_shelx_hkl_checksum              33180