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_4307905
_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            'Cu2 N2 Nb3 O16'
_chemical_formula_weight         689.83
_chemical_name_common            'Copper-ammonia hexaniobate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 130.840(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   18.266(5)
_cell_length_b                   8.913(5)
_cell_length_c                   13.591(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1674.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1598
_diffrn_reflns_av_sigmaI/netI    0.1721
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2840
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    4.566
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.508
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.331
_refine_ls_extinction_coef       0.0013(4)
_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   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1327P)^2^+6.7704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                708
_reflns_number_total             1302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0624118-file006.cif
_cod_data_source_block           c
_cod_database_code               4307905