3D Coordination Framework [Ln4(μ3-OH)2Cu6I5(IN)8(OAc)3] (IN = Isonicotinate): Employing 2D Layers of Lanthanide Wheel Clusters and 1D Chains of Copper Halide Clusters
Xiaojun Gu; Dongfeng Xue; Inorganic Chemistry 46 (2007) 5349–5353; doi:10.1021/ic7004826

data_4308301
_publ_section_title
;
3D Coordination Framework [Ln4(\m3-OH)2Cu6I5(IN)8(OAc)3] (IN =
Isonicotinate): Employing 2D Layers of Lanthanide Wheel Clusters and 1D
Chains of Copper Halide Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5349
_journal_page_last               5353
_journal_paper_doi               10.1021/ic7004826
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C54 H43 Cu6 I5 N8 O24 Pr4'
_chemical_formula_weight         2767.34
_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                90.00
_cell_angle_beta                 96.159(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0965(11)
_cell_length_b                   18.3267(12)
_cell_length_c                   21.7131(12)
_cell_measurement_temperature    273(2)
_cell_volume                     7159.6(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0843
_diffrn_reflns_av_sigmaI/netI    0.1204
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45672
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    6.644
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5160
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.768
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         15808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                9223
_reflns_number_total             15808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7004826-file001_2.cif
_cod_data_source_block           2
_cod_database_code               4308301