Cyano benzene functionalised Ni and Cu bisdithiolene complexes
Costa, António G.; Lopes, Gonçalo; Ribeiro, Susana; Santos, Isabel C.; Simão, Dulce; Pereira, Laura C. J.; Le Breton, Nolwenn; Choua, Sylvie; Baudron, Stéphane A.; Almeida, Manuel; Rabaça, Sandra; CrystEngComm 25 (2023) 5362–5371; doi:10.1039/D3CE00782K

data_7247350
_publ_section_title
;
 Cyano benzene functionalised Ni and Cu bisdithiolene complexes
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5362
_journal_page_last               5371
_journal_paper_doi               10.1039/D3CE00782K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '2(C24 H20 P), C14 H6 Cu N2 S4'
_chemical_formula_sum            'C62 H46 Cu N2 P2 S4'
_chemical_formula_weight         1072.73
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-07-24 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                86.1770(10)
_cell_angle_beta                 76.3890(10)
_cell_angle_gamma                70.7470(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5644(5)
_cell_length_b                   14.4462(5)
_cell_length_c                   14.8839(5)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.39
_cell_volume                     2675.92(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            89126
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.508
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       plate
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         10162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.4396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6449
_reflns_number_total             10162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00782k2.cif
_cod_data_source_block           TPP2Cu3-cbdt
_cod_depositor_comments
'Adding full bibliography for 7247344--7247351.cif.'
_cod_original_cell_volume        2675.93(16)
_cod_database_code               7247350
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              60823