Synthesis, crystal structure and immobilization of a new cobalt(ii) complex with a 2,4,6-tris(2-pyridyl)-1,3,5-triazine ligand on modified magnetic nanoparticles as a catalyst for the oxidation of alkanes
Azarkamanzad, Zahra; Farzaneh, Faezeh; Maghami, Mahboobeh; Simpson, Jim; New Journal of Chemistry 43 (2019) 12020–; doi:10.1039/C9NJ02055A

data_7058548
_publ_section_title
;
 Synthesis, crystal structure and immobilization of a new cobalt(ii)
 complex with a 2,4,6-tris(2-pyridyl)-1,3,5-triazine ligand on modified
 magnetic nanoparticles as a catalyst for the oxidation of alkanes
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12020
_journal_paper_doi               10.1039/C9NJ02055A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C18 H12 Cl2 Co N6, 2(H2O)'
_chemical_formula_sum            'C18 H16 Cl2 Co N6 O2'
_chemical_formula_weight         478.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-07 deposited with the CCDC.    2019-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                101.547(12)
_cell_angle_beta                 99.354(11)
_cell_angle_gamma                103.124(10)
_cell_formula_units_Z            2
_cell_length_a                   8.678(3)
_cell_length_b                   8.791(3)
_cell_length_c                   13.536(5)
_cell_measurement_reflns_used    2013
_cell_measurement_temperature    94(2)
_cell_measurement_theta_max      21.17
_cell_measurement_theta_min      2.47
_cell_volume                     961.6(6)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL-97, enCIFer (Allen <i>et al.</i>, 2004), PLATON (Spek, 2009), 
PublCIF (Westrip 2010)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008) & TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008) & TITAN (Hunter & Simpson, 1999)
;
_diffrn_ambient_temperature      94(2)
_diffrn_measured_fraction_theta_full 0.590
_diffrn_measured_fraction_theta_max 0.590
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6479
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2078
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.1046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+24.0685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.2658
_reflns_number_gt                1557
_reflns_number_total             2078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9nj02055a2.cif
_cod_data_source_block           mms3r
_cod_depositor_comments          'Adding full bibliography for 7058548.cif.'
_cod_database_code               7058548