Differences in Nuclearity, Molecular Shapes, and Coordination Modes of Azide in the Complexes of Cd(II) and Hg(II) with a "Metalloligand" [CuL] (H2L =N,N'-Bis(salicylidene)-1,3-propanediamine): Characterization in Solid and in Solutions, and Theoretical Calculations
Lakshmi Kanta Das; Ramakant M. Kadam; Antonio Bauzá; Antonio Frontera; Ashutosh Ghosh; Inorganic Chemistry 51 (2012) 12407–12418; doi:10.1021/ic301773h

data_4331078
_publ_section_title
;
 Differences in Nuclearity, Molecular Shapes, and Coordination Modes of
 Azide in the Complexes of Cd(II) and Hg(II) with a "Metalloligand" [CuL]
 (H2L =N,N'-Bis(salicylidene)-1,3-propanediamine): Characterization in
 Solid and in Solutions, and Theoretical Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12407
_journal_page_last               12418
_journal_paper_doi               10.1021/ic301773h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C17 H16 Cu Hg N8 O2'
_chemical_formula_weight         628.51
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           monoclinic
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_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
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_cell_angle_beta                 108.2430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1481(6)
_cell_length_b                   14.8246(6)
_cell_length_c                   9.8662(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.50
_cell_volume                     1965.33(14)
_computing_cell_refinement       'Bruker SMART'
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_l_min       -12
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_diffrn_standards_decay_%        n/a
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_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details 
  w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+1.0769P] where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           1
_cod_database_code               4331078