New Fe-Ta and Co-Ta oxalate complexes: structural characterization and thermal behaviour – formation of mixed-metal oxides
Androš, Lidija; Juric, Marijana; Popović, Jasminka; Planinic, Pavica; RSC Advances  (2014) –; doi:10.1039/C4RA05855K

data_7217312
_publ_section_title
;
 New Fe-Ta and Co-Ta oxalate complexes: structural characterization and
 thermal behaviour -- formation of mixed-metal oxides
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA05855K
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H31 Fe1 N6 O14 Ta1'
_chemical_formula_sum            'C44 H31 Fe N6 O14 Ta'
_chemical_formula_weight         1104.55
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2013-06-06T13:40:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.799(5)
_cell_angle_beta                 92.492(5)
_cell_angle_gamma                108.397(5)
_cell_formula_units_Z            2
_cell_length_a                   11.424(5)
_cell_length_b                   12.763(5)
_cell_length_c                   15.546(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     1.54179
_cell_volume                     2009.3(13)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'CCD, \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19287
_diffrn_reflns_theta_full        75.59
_diffrn_reflns_theta_max         75.59
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    8.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8245
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+1.3770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                7928
_reflns_number_total             8245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra05855k2.cif
_cod_data_source_block           Fe-Ta
_cod_database_code               7217312