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_7134561
_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_absolute_configuration unk
_chemical_formula_moiety         'C24 H20 I2 Ni P2 S'
_chemical_formula_sum            'C24 H20 I2 Ni P2 S'
_chemical_formula_weight         714.91
_chemical_melting_point          ?
_chemical_name_common            n/a
_chemical_name_systematic        n/a
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 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                90
_cell_angle_beta                 108.88(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.983(10)
_cell_length_b                   7.826(4)
_cell_length_c                   14.014(12)
_cell_measurement_reflns_used    364
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.60
_cell_measurement_theta_min      5.23
_cell_volume                     1243.5(16)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_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  0.0540
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6318
_diffrn_reflns_point_group_measured_fraction_full 0.651
_diffrn_reflns_point_group_measured_fraction_max 0.631
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.392
_diffrn_reflns_theta_min         3.681
_diffrn_source                   'Metaljet D2'
_exptl_absorpt_coefficient_mu    19.034
_exptl_absorpt_correction_T_max  0.2218
_exptl_absorpt_correction_T_min  0.0200
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.129
_refine_diff_density_min         -2.080
_refine_diff_density_rms         0.208
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.056(14)
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1900
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0953P)^2^+1.5259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.195
_reflns_Friedel_fraction_full    0.249
_reflns_Friedel_fraction_max     0.222
_reflns_number_gt                1898
_reflns_number_total             1900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01739d2.cif
_cod_data_source_block           frfl223
_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_sg_symbol_H-M      'I 2'
_cod_database_code               7134561
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              5056
_shelx_hkl_checksum              73400