Nickel(II)-2-amino-4-alkoxy-1,3,5-triazapentadienate complexes as catalysts for Heck and Henry reactions
Ribeiro, Ana; Karabach, Yauhen Yu.; Martins, Luísa Margarida; Mahmoud, Abdallah G.; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.; RSC Adv.  (2016) –; doi:10.1039/C6RA02989B

data_7224577
_publ_section_title
;
 Nickel(II)-2-amino-4-alkoxy-1,3,5-triazapentadienate complexes as
 catalysts for Heck and Henry reactions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA02989B
_journal_year                    2016
_chemical_formula_moiety         'C6 H14 N8 Ni O2'
_chemical_formula_sum            'C6 H14 N8 Ni O2'
_chemical_formula_weight         288.96
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-23 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.589(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8530(12)
_cell_length_b                   8.1074(13)
_cell_length_c                   9.7290(15)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.63
_cell_volume                     596.63(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury CSD 3.5.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0374
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5824
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.087
_diffrn_reflns_theta_min         2.693
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1282
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0314P)^2^+0.0587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1023
_reflns_number_total             1282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra02989b2.cif
_cod_data_source_block           Compound5
_cod_database_code               7224577
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.643
_shelx_estimated_absorpt_t_max   0.834
_shelx_res_checksum              84427