Efficient synthesis and characterization of the low dimensional heteronuclear complexes with a N2O2-donor Schiff base ligand
Guo-Bi Li; Xu-Jia Hong; Zhi-Gang Gu; Zhi-Peng Zheng; Yang-Yang Wu; Hong-Yang Jia; Jie Liu; Yue-Peng Cai; Inorganica Chimica Acta 392 (2012) 177–183; doi:10.1016/j.ica.2012.05.031

data_1512477
_publ_section_title
;
 Efficient synthesis and characterization of the low dimensional
 heteronuclear complexes with a N2O2-donor Schiff base ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              177
_journal_page_last               183
_journal_paper_doi               10.1016/j.ica.2012.05.031
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         'C12 H18 N2 Ni O2, Na, N O3'
_chemical_formula_sum            'C12 H18 N3 Na Ni O5'
_chemical_formula_weight         365.99
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_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
_cell_angle_alpha                84.074(5)
_cell_angle_beta                 88.665(5)
_cell_angle_gamma                76.688(6)
_cell_formula_units_Z            8
_cell_length_a                   8.5941(7)
_cell_length_b                   18.1783(14)
_cell_length_c                   20.8102(14)
_cell_measurement_reflns_used    2049
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.19
_cell_volume                     3146.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1484
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28859
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.8507
_exptl_absorpt_correction_T_min  0.7831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         10928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0826P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                4852
_reflns_number_total             10928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-177-183-2.cif
_cod_data_source_block           c
_cod_original_sg_symbol_H-M      P-1
_cod_depositor_comments
;

2023-04-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C24 H36 N6 Na2 Ni2 O10'
_cod_original_formula_weight         731.99
_cod_original_formula_moiety         'C24 H36 N6 Na2 Ni2 O10'
_cod_original_formula_units_Z            4
_cod_database_code               1512477