Mono-, Tetra- and octanuclear transition metal complexes of in situ generated schiff base ligands containing up to 12 coordinating atoms: syntheses, structures and magnetism
Ding, Cai-Xia; Ni, Jia; Yang, Yu-Hua; Ng, Seik-Weng; Wang, Bing-Wu; Xie, Yong-Shu; CrystEngComm 14 (2012) 7312–; doi:10.1039/c2ce25966d

data_7214828
_publ_section_title
;
 Mono-, Tetra- and octanuclear transition metal complexes of in situ
 generated schiff base ligands containing up to 12 coordinating atoms:
 syntheses, structures and magnetism
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7312
_journal_paper_doi               10.1039/c2ce25966d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C15.5 H28 Cl2 N4 Ni O11.5'
_chemical_formula_weight         584.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.9330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6242(12)
_cell_length_b                   11.8799(8)
_cell_length_c                   11.8432(8)
_cell_measurement_temperature    100(2)
_cell_volume                     2345.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22074
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.8961
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+1.7279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                4094
_reflns_number_total             5392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25966d.txt
_cod_data_source_block           ni
_cod_original_sg_symbol_H-M      p21/c
_cod_original_formula_sum        'C15.50 H28 Cl2 N4 Ni O11.50'
_cod_database_code               7214828