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_4312336
_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            'C38 H58 Mn2 N18 Nb O6'
_chemical_formula_weight         1065.81
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.163(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.997(5)
_cell_length_b                   17.812(5)
_cell_length_c                   20.836(5)
_cell_measurement_reflns_used    11260
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.0
_cell_volume                     4820(3)
_computing_cell_refinement       'Collect (Nonius, 1998)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'Collect (Nonius, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius K-CCD'
_diffrn_measurement_method       \w
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26492
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.7641
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.678
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9818
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1148P)^2^+25.5010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2358
_reflns_number_gt                6906
_reflns_number_total             9818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034628xsi20030606_082619_1.cif
_cod_data_source_block           compound1[(MnL)2(Nb)]
_cod_database_code               4312336