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_7208990
_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            'C42 H41 N6 Ni O21 Ta'
_chemical_formula_weight         1205.47
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_date             2012-05-24T15:26:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                65.972(3)
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_cell_angle_gamma                76.627(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6629(3)
_cell_length_b                   13.5404(4)
_cell_length_c                   16.0209(4)
_cell_measurement_reflns_used    10224
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.9454
_cell_measurement_theta_min      4.1586
_cell_volume                     2241.45(12)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0270431
_diffrn_orient_matrix_UB_12      -0.0470266
_diffrn_orient_matrix_UB_13      -0.0098947
_diffrn_orient_matrix_UB_21      0.0288297
_diffrn_orient_matrix_UB_22      0.033683
_diffrn_orient_matrix_UB_23      -0.0406562
_diffrn_orient_matrix_UB_31      0.0486681
_diffrn_orient_matrix_UB_32      -0.0075895
_diffrn_orient_matrix_UB_33      0.0247569
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.053
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_number            17383
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.62928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10082
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.9132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                8902
_reflns_number_total             10082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26391b.txt
_cod_data_source_block           2
_cod_original_cell_volume        2241.45(10)
_cod_database_code               7208990