Cobalt and Iron Cyano Benzene Bis(Dithiolene) Complexes
Costa, António G.; Lopes, Gonçalo; Rodrigues, João F. G.; Santos, Isabel C.; Simão, Dulce; Lopes, Elsa B.; Pereira, Laura C. J.; Le Breton, Nolwenn; Choua, Sylvie; Baudron, Stéphane A.; Almeida, Manuel; Rabaça, Sandra; Crystals 14 (2024) 469–; doi:10.3390/cryst14050469

data_1573845
_publ_section_title
;
 Cobalt and Iron Cyano Benzene Bis(Dithiolene) Complexes
;
_journal_issue                   5
_journal_name_full               Crystals
_journal_page_first              469
_journal_paper_doi               10.3390/cryst14050469
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C62 H46 Co N2 P2 S4'
_chemical_formula_weight         1068.12
_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
_cell_angle_alpha                88.930(2)
_cell_angle_beta                 78.425(2)
_cell_angle_gamma                87.578(2)
_cell_formula_units_Z            6
_cell_length_a                   14.0437(7)
_cell_length_b                   22.4513(13)
_cell_length_c                   26.2961(15)
_cell_measurement_reflns_used    2982
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.37
_cell_volume                     8114.8(8)
_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 0.971
_diffrn_measured_fraction_theta_max 0.970
_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  0.2535
_diffrn_reflns_av_unetI/netI     0.3548
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            64280
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.910
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       needle
_exptl_crystal_F_000             3318
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1897
_refine_ls_number_reflns         29898
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.3416
_refine_ls_R_factor_gt           0.0945
_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^)+(0.0443P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1850
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7502
_reflns_number_total             29898
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            TPP2Co3-cbdt2-2.cif
_cod_data_source_block           Co2(3-cbdt)2
_cod_database_code               1573845
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              3035
_shelx_hkl_checksum              38229