A Series of Luminescent Lanthanide-Cadmium-Organic Frameworks with Helical Channels and Tubes
Guo-Yu Yang; Yan-Qiong Sun; Jie Zhang; Chemical Communications  (2006) –; doi:10.1039/b610892j

data_7101546
_publ_section_title
;A Series of Luminescent Lanthanide-Cadmium-Organic
Frameworks with Helical Channels and Tubes

;
_journal_issue                   45
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b610892j
_journal_year                    2006
_chemical_formula_sum            'C5 H9 Cd N2 Nd O11.5 S'
_chemical_formula_weight         569.84
_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                 101.0330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.71200(10)
_cell_length_b                   10.5288(2)
_cell_length_c                   13.9024(3)
_cell_measurement_reflns_used    81
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.38
_cell_volume                     1251.65(4)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6643
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    6.041
_exptl_absorpt_correction_T_max  0.208
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    3.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       purple
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .31
_exptl_crystal_size_min          .26
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0197P)^2^+8.4700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                2309
_reflns_number_total             2377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610892j.txt
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C5 H9 Cd N2 Nd O11.50 S'
_cod_database_code               7101546