Spectral, thermal, structural and microhardness studies of tetraaquabis(malonato)cadmium(II)copper(II): A new three-dimensional heterobimetallic framework system
V.S. Dhanya; M.R. Sudarsanakumar; S. Suma; M.R. Prathapachandra Kurup; Maheswaran Sithambaresan; Sunalya M. Roy; Shibu M. Eapen; Inorganica Chimica Acta  (2014) 367–371; doi:10.1016/j.ica.2013.09.026

data_1543950
_publ_section_title
;
 Spectral, thermal, structural and microhardness studies of
 tetraaquabis(malonato)cadmium(II)copper(II): A new three-dimensional
 heterobimetallic framework system
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              367
_journal_page_last               371
_journal_paper_doi               10.1016/j.ica.2013.09.026
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         'C6 H12 Cd Cu O12'
_chemical_formula_sum            'C6 H12 Cd Cu O12'
_chemical_formula_weight         452.12
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6224(2)
_cell_length_b                   13.9772(5)
_cell_length_c                   13.0407(4)
_cell_measurement_reflns_used    6370
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.91
_cell_volume                     1207.08(7)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8614
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    3.588
_exptl_absorpt_correction_T_max  0.482
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             884
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1067
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0162
_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^)+(0.0193P)^2^+1.2017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                985
_reflns_number_total             1067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-367-371.cif
_cod_data_source_block           cdcuma
_cod_depositor_comments
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The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.026' was changed to
'10.1016/j.ica.2013.09.026'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
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_cod_database_code               1543950