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_1544057
_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            'C22 H20 N6 O12 Pb2'
_chemical_formula_weight         974.82
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.54440(10)
_cell_length_b                   20.5956(3)
_cell_length_c                   6.74490(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1325.19(3)
_computing_cell_refinement       'CRYSDA (Beurskens el al., 1992)'
_computing_data_collection
'CAD-4 Diffractometer Control Software (Enraf-Nonius, 1994)'
_computing_data_reduction        'REFLEX (local program)'
_computing_molecular_graphics    'CAMERON (Watkin, 1993)'
_computing_publication_material  'Wingx Version 2013.2 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'nonius cad4-diffractometer'
_diffrn_measurement_method       '\w-2\q scan technique'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16235
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    12.764
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'xabs2 (Parkin et al., 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.448
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+1.3830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                3731
_reflns_number_total             4033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-528-537-1.cif
_cod_data_source_block           2
_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 21/c'
_cod_database_code               1544057