Amidine/Amidinate Cobalt Complexes: One-Pot Synthesis, Mechanism, and Photocatalytic Application for Hydrogen Production
Rajak, Sanil; Chair,Khaoula; Rana, Love Karan; Kaur, Prabhjyot; Maris, Thierry; Duong, Adam; Inorganic Chemistry 59 (2020) 14910–14919; doi:10.1021/acs.inorgchem.0c01495

data_4350782
_publ_section_title
;
 Amidine/Amidinate Cobalt Complexes: One-Pot Synthesis, Mechanism, and
 Photocatalytic Application for Hydrogen Production
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14910
_journal_page_last               14919
_journal_paper_doi               10.1021/acs.inorgchem.0c01495
_journal_volume                  59
_journal_year                    2020
_chemical_formula_moiety         'C20 H21 Co N14, 2(Cl O4), 4(C2 H3 N)'
_chemical_formula_sum            'C28 H33 Cl2 Co N18 O8'
_chemical_formula_weight         879.55
_chemical_name_systematic
;
 (N'-[4-amino-6-(pyridin-2-yl)-1,3,5-triazin-2-yl]ethanimidamide)
-(N-[4-amino-6-(pyridin-2-yl)-1,3,5-triazin-2-yl]ethanimidamide)-cobalt 
diperchlorate acetonitrile solvate  
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.158(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9086(5)
_cell_length_b                   21.6399(8)
_cell_length_c                   14.8958(6)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.398
_cell_measurement_theta_min      3.659
_cell_volume                     3752.6(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2004)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            74962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.602
_diffrn_reflns_theta_min         3.658
_exptl_absorpt_coefficient_mu    5.539
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.5817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0843 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.7723.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7032
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0828P)^2^+4.1372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5876
_reflns_number_total             7032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            adam43.cif
_cod_data_source_block           adam43
_cod_database_code               4350782
_cod_database_fobs_code 4350782