1D lanthanide(iii) coordination polymers with disulfide ligand generated in situ
Li, Fengyan; Xu, Lin; Bi, Bo; Liu, Xizheng; Fan, Lihua; CrystEngComm 10 (2008) 693–; doi:10.1039/b800437b

data_7201948
_publ_section_title
;
 1D lanthanide(iii) coordination polymers with disulfide ligand
 generated in situ
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              693
_journal_paper_doi               10.1039/b800437b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C24 H27 N3 Nd O9 S6'
_chemical_formula_weight         838.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.85(3)
_cell_angle_beta                 88.22(3)
_cell_angle_gamma                88.55(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7400(15)
_cell_length_b                   12.154(2)
_cell_length_c                   17.433(4)
_cell_measurement_reflns_used    12073
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.22
_cell_measurement_theta_min      6.26
_cell_volume                     1574.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       w-scan
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15379
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_T_max  0.8174
_exptl_absorpt_correction_T_min  0.5714
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details
;
semi-empirical absorption based on psi-scan (North, et al. 1968)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.745
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+4.5892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                5515
_reflns_number_total             7042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800437b.txt
_cod_data_source_block           3
_cod_original_cell_volume        1574.2(5)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7201948