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_7208992
_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            'C43 H29 N6 Ni O14 Ta'
_chemical_formula_weight         1093.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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             2012-05-24T16:10:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.1450(10)
_cell_angle_beta                 90.8670(10)
_cell_angle_gamma                109.593(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4776(2)
_cell_length_b                   12.6662(2)
_cell_length_c                   15.53000(10)
_cell_measurement_reflns_used    41359
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      32.326
_cell_measurement_theta_min      2.1087
_cell_volume                     1974.97(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61331
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.4
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    3.327
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.77732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         12970
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+1.0807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                12171
_reflns_number_total             12970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26391b.txt
_cod_data_source_block           4
_cod_original_cell_volume        1974.97(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208992