Copper-Linked Hexaniobate Lindqvist Clusters Variations on a Theme
Ranko P. Bontchev; Eugene L. Venturini; May Nyman; Inorganic Chemistry 46 (2007) 4483–4491; doi:10.1021/ic0624118

data_4307902
_publ_section_title
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Copper-Linked Hexaniobate Lindqvist Clusters Variations on a Theme
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4483
_journal_page_last               4491
_journal_paper_doi               10.1021/ic0624118
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C4.8 H29.6 Cu1.2 N4.8 Nb2.4 O13.24'
_chemical_formula_weight         665.80
_chemical_name_common            'COPPER-ETYLENEDIAMINE POLUOXONIOBATE'
_chemical_name_systematic
;
 ?
;
_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_method           SHELXL-97
_cell_angle_alpha                74.6220(10)
_cell_angle_beta                 88.5410(10)
_cell_angle_gamma                81.5020(10)
_cell_formula_units_Z            5
_cell_length_a                   12.6242(10)
_cell_length_b                   12.6577(10)
_cell_length_c                   16.4412(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2505.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20557
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    2.668
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00025(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         6946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+4.8275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                6626
_reflns_number_total             6946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0624118-file003.cif
_cod_data_source_block           b
_cod_original_formula_sum        'C4.80 H29.60 Cu1.20 N4.80 Nb2.40 O13.24'
_cod_database_code               4307902