Synthesis, Characterization, and DFT Analysis of Bis-Terpyridyl-Based Molecular Cobalt Complexes.
Aroua, Safwan; Todorova, Tanya K.; Hommes, Paul; Chamoreau, Lise-Marie; Reissig, Hans-Ulrich; Mougel, Victor; Fontecave, Marc; Inorganic chemistry 56 (2017) 5930–5940; doi:10.1021/acs.inorgchem.7b00595

data_4349447
_publ_section_title
;
 Synthesis, Characterization, and DFT Analysis of Bis-Terpyridyl-Based
 Molecular Cobalt Complexes.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5930
_journal_page_last               5940
_journal_paper_doi               10.1021/acs.inorgchem.7b00595
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety
'2 (C42 H50 Co N10), 4 (P F6), 2.5 (C3 H6 O),2.5 (C7 H8)'
_chemical_formula_sum            'C109 H135 Co2 F24 N20 O2.5 P4'
_chemical_formula_weight         2463.10
_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     dual
_atom_sites_solution_secondary   dual
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.201(2)
_cell_angle_beta                 104.364(2)
_cell_angle_gamma                99.178(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3893(5)
_cell_length_b                   20.5352(8)
_cell_length_c                   22.0651(7)
_cell_measurement_reflns_used    7735
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      64.49
_cell_measurement_theta_min      3.23
_cell_volume                     6177.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker apex2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi layer miror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1760
_diffrn_reflns_av_unetI/netI     0.1116
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            147320
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.554
_diffrn_reflns_theta_min         2.086
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    3.380
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate needle'
_exptl_crystal_F_000             2558
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1464
_refine_ls_number_reflns         22558
_refine_ls_number_restraints     218
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1989P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2679
_refine_ls_wR_factor_ref         0.3264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11848
_reflns_number_total             22558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            crystal_structures1.cif
_cod_data_source_block           C7
_cod_original_formula_sum        'C109 H135 Co2 F24 N20 O2.50 P4'
_cod_database_code               4349447
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              68728
_shelx_hkl_checksum              24750