Short-bite PSP-type ligands: coordination chemistry and ligand rearrangement reactions
Flecken, Franziska; Grell, Toni; Hanf, Schirin; Chemical Communications 61 (2025) 9262–9265; doi:10.1039/D5CC01739D

data_7134562
_publ_section_title
;
 Short-bite PSP-type ligands: coordination chemistry and ligand
 rearrangement reactions
;
_journal_issue                   51
_journal_name_full               'Chemical Communications'
_journal_page_first              9262
_journal_page_last               9265
_journal_paper_doi               10.1039/D5CC01739D
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C48 H40 Ni2 P4 S5'
_chemical_formula_sum            'C48 H40 Ni2 P4 S5'
_chemical_formula_weight         1018.40
_chemical_melting_point          ?
_chemical_name_common            n/a
_chemical_name_systematic        n/a
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-05 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                93.043(2)
_cell_angle_beta                 96.228(2)
_cell_angle_gamma                110.795(2)
_cell_formula_units_Z            4
_cell_length_a                   13.7840(4)
_cell_length_b                   16.4338(5)
_cell_length_c                   21.9103(7)
_cell_measurement_reflns_used    28630
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      59.09
_cell_measurement_theta_min      3.69
_cell_volume                     4590.0(3)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59741
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         57.500
_diffrn_reflns_theta_min         3.530
_diffrn_source                   'Metal Jet D2+'
_exptl_absorpt_coefficient_mu    7.003
_exptl_absorpt_correction_T_max  0.7564
_exptl_absorpt_correction_T_min  0.3510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensi-
ties.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of differ-
ent
absorption corrections on the model structure of tetrakis(\m~2~-
acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 
136-140.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         18781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0383P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11490
_reflns_number_total             18781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01739d2.cif
_cod_data_source_block           frfl753b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'Not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134559--7134562.cif.
;
_cod_original_cell_volume        4590.0(2)
_cod_database_code               7134562
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              39029
_shelx_hkl_checksum              71714