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_4331079
_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            'C34 H32 Cu2 Hg N10 O4'
_chemical_formula_weight         972.37
_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                84.893(5)
_cell_angle_beta                 65.495(5)
_cell_angle_gamma                76.198(5)
_cell_formula_units_Z            1
_cell_length_a                   9.488(5)
_cell_length_b                   9.937(5)
_cell_length_c                   10.299(5)
_cell_measurement_reflns_used    11421
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.11
_cell_volume                     858.0(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11421
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    5.746
_exptl_absorpt_correction_T_max  0.3928
_exptl_absorpt_correction_T_min  0.2071
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_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^)+(0.0698P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                3793
_reflns_number_total             4834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301773h_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4331079