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_4346920
_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, 1.5(C H4 O), 1.5(O)'
_chemical_formula_sum            'C31.5 H37 N O5 P2 Pd S'
_chemical_formula_weight         710.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.1259(2)
_cell_length_b                   18.8248(3)
_cell_length_c                   27.4833(5)
_cell_measurement_reflns_used    40336
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.05
_cell_volume                     6790.92(19)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0290
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54510
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.048
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       needle
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.233
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 5949 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         15525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0631P)^2^+8.6427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                14633
_reflns_number_total             15525
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02363_si_002.cif
_cod_data_source_block           2a
_cod_depositor_comments
;

2020-07-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C63 H74 N2 O10 P4 Pd2 S2'
_cod_original_formula_weight         1420.04
_cod_original_formula_moiety         '2(C30 H31 N O2 P2 Pd S), 3(C H4 O), 3(O)'
_cod_original_formula_units_Z            4
_cod_database_code               4346920
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              2030
_shelx_hkl_checksum              26826