Crystal disassembly and reassembly of heterometallic NiII–TaVoxalate compounds
Dubraja, Lidija Androš; Matković-Čalogović, Dubravka; Planinić, Pavica; CrystEngComm 17 (2015) 2021–; doi:10.1039/C4CE02516D

data_7219393
_publ_section_title
;
 Crystal disassembly and reassembly of heterometallic NiII--TaVoxalate
 compounds
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              2021
_journal_paper_doi               10.1039/C4CE02516D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C42 H32 N8 Ni2 O4, C2 H2 O4, 2(N O3)'
_chemical_formula_sum            'C44 H34 N10 Ni2 O14'
_chemical_formula_weight         1044.23
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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             2014-12-03T13:07:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-12-23 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                84.660(2)
_cell_angle_beta                 75.969(2)
_cell_angle_gamma                85.056(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2921(3)
_cell_length_b                   12.8702(3)
_cell_length_c                   18.9812(5)
_cell_measurement_reflns_used    12732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6576
_cell_measurement_theta_min      3.4538
_cell_volume                     2187.94(11)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0152886
_diffrn_orient_matrix_UB_12      0.0020205
_diffrn_orient_matrix_UB_13      0.0788774
_diffrn_orient_matrix_UB_21      -0.1280866
_diffrn_orient_matrix_UB_22      -0.0732548
_diffrn_orient_matrix_UB_23      0.0264883
_diffrn_orient_matrix_UB_31      0.1126503
_diffrn_orient_matrix_UB_32      -0.0956413
_diffrn_orient_matrix_UB_33      -0.0107369
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21122
_diffrn_reflns_theta_full        75.9
_diffrn_reflns_theta_max         75.9
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.88296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         8978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0801P)^2^+0.7838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                7735
_reflns_number_total             8978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02516d2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7219391--7219393.cif.'
_cod_original_cell_volume        2187.94(10)
_cod_database_code               7219393