An Open Neodymium−Organic Framework with the NbO Structure Type Based on Binuclear SBU Involved In Situ Generated Formate
Dai, Fangna; Cui, Peipei; Ye, Fei; Sun, Daofeng; Crystal Growth & Design 10 (2010) 1474–; doi:10.1021/cg1000914

data_4501551
_publ_section_title
;
 An Open Neodymium&#x2212;Organic Framework with the NbO Structure Type
 Based on Binuclear SBU Involved In Situ Generated Formate
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1474
_journal_paper_doi               10.1021/cg1000914
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C15 H17 I3 N3 Nd O8'
_chemical_formula_weight         892.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   36.405(3)
_cell_length_b                   36.405(3)
_cell_length_c                   11.6941(17)
_cell_measurement_temperature    298(2)
_cell_volume                     13422(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26035
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    4.880
_exptl_absorpt_correction_T_max  0.6411
_exptl_absorpt_correction_T_min  0.3750
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            aubergine
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7398
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.206
_refine_diff_density_min         -1.907
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.721
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         6823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.721
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1035P)^2^+399.9417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                5193
_reflns_number_total             6823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1000914_si_002.cif
_cod_data_source_block           squeezed
_cod_original_cell_volume        13422(2)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4501551