A series of compounds containing various (oxalato)tantalate(v) complex anions – synthesis, properties and the mixed-metal oxide formation via thermal decomposition
Androš, Lidija; Matković-Čalogović, Dubravka; Planinić, Pavica; CrystEngComm 15 (2013) 533–; doi:10.1039/c2ce26391b

data_7208991
_publ_section_title
;
 A series of compounds containing various (oxalato)tantalate(v) complex
 anions -- synthesis, properties and the mixed-metal oxide formation via
 thermal decomposition
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              533
_journal_paper_doi               10.1039/c2ce26391b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C44 H31 N6 Ni O14 Ta'
_chemical_formula_weight         1107.41
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_creation_date             2012-05-24T16:01:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.324(4)
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_cell_angle_gamma                109.013(4)
_cell_formula_units_Z            2
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_cell_length_b                   12.6938(6)
_cell_length_c                   15.6130(8)
_cell_measurement_reflns_used    13312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5191
_cell_measurement_theta_min      4.1672
_cell_volume                     2024.9(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0346998641
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_diffrn_orient_matrix_UB_13      0.0227187795
_diffrn_orient_matrix_UB_21      -0.0087446082
_diffrn_orient_matrix_UB_22      0.0356578866
_diffrn_orient_matrix_UB_23      0.0431962265
_diffrn_orient_matrix_UB_31      -0.0553797166
_diffrn_orient_matrix_UB_32      -0.046802142
_diffrn_orient_matrix_UB_33      -0.0011470077
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43552
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         32.6
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_exptl_absorpt_coefficient_mu    3.246
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.61679
_exptl_absorpt_correction_type   multi-scan
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;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         13543
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0246P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                9568
_reflns_number_total             13543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26391b.txt
_cod_data_source_block           3
_cod_original_cell_volume        2024.90(18)
_cod_database_code               7208991