Octadecanuclear Cluster or 1D Polymer with [{ML}2Nb(CN)8]n Motifs as a Function of {ML} (M = Ni(II), n= 6; M = Mn(II), n= \ιnfty; L = Macrocycle)
Rabindranath Pradhan; Cédric Desplanches; Philippe Guionneau; Jean-Pascal Sutter; Inorganic Chemistry 42 (2003) 6607–6609; doi:10.1021/ic034628x

data_4312337
_publ_section_title
;
 Octadecanuclear Cluster or 1D Polymer with [{ML}2Nb(CN)8]n Motifs as a
 Function of {ML} (M = Ni(II), n= 6; M = Mn(II), n= \\infty; L =
 Macrocycle)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6607
_journal_page_last               6609
_journal_paper_doi               10.1021/ic034628x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C114 H147 N48 Nb3 Ni6 O10'
_chemical_formula_weight         2980.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            6
_cell_length_a                   33.233(10)
_cell_length_b                   33.231(10)
_cell_length_c                   25.275(5)
_cell_measurement_temperature    150(2)
_cell_volume                     24173(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.721
_diffrn_measured_fraction_theta_max 0.721
_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  0.1426
_diffrn_reflns_av_sigmaI/netI    0.1703
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8768
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             9228
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         4055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2026
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1558P)^2^+1073.1527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2649
_refine_ls_wR_factor_ref         0.3323
_reflns_number_gt                2194
_reflns_number_total             4055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034628xsi20030606_082619_2.cif
_cod_data_source_block           compound2[(NiL)12Nb6]
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4312337