Oxalato-bridged oligonuclear complexes of cadmium(II)/lead(II) with bipyridine coligands: Synthesis, crystal structure, electronic spectra, density functional theory calculation and effect of organic compounds on the fluorescence property
Apurba Bhunia; Ennio Zangrando; Soumen Mistri; Subal Chandra Manna; Inorganica Chimica Acta  (2014) 528–537; doi:10.1016/j.ica.2013.10.001

data_1544058
_publ_section_title
;
 Oxalato-bridged oligonuclear complexes of cadmium(II)/lead(II) with
 bipyridine coligands: Synthesis, crystal structure, electronic spectra,
 density functional theory calculation and effect of organic compounds on
 the fluorescence property
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              528
_journal_page_last               537
_journal_paper_doi               10.1016/j.ica.2013.10.001
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C54 H40 Cd3 Cl2 N10 O16'
_chemical_formula_weight         1493.06
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.006(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3047(10)
_cell_length_b                   9.6601(4)
_cell_length_c                   22.0345(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3037.4(3)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin, 1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13029
_diffrn_reflns_theta_full        70.77
_diffrn_reflns_theta_max         70.77
_diffrn_reflns_theta_min         4.02
_exptl_absorpt_coefficient_mu    9.775
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5719
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0719
_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^)+(0.1727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2603
_reflns_number_gt                2975
_reflns_number_total             5719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-528-537-2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.10.001' was changed to
'10.1016/j.ica.2013.10.001'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1544058