Effects of lanthanide metal size and amino ligand denticity on the solvothermal systems Ln/Sn/Se/en and Ln/Sn/Se/dien (Ln = lanthanide)
Liang, Jingjing; Chen, Jiangfang; Zhao, Jing; Pan, Yingli; Zhang, Yong; Jia, Dingxian; Dalton Transactions 40 (2011) 2631–; doi:10.1039/c0dt01424a

data_7014991
_publ_section_title
;
 Effects of lanthanide metal size and amino ligand denticity on the
 solvothermal systems Ln/Sn/Se/en and Ln/Sn/Se/dien (Ln = lanthanide)
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2631
_journal_paper_doi               10.1039/c0dt01424a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C12 H50 N12 Nd2 O2 Se6 Sn2'
_chemical_formula_sum            'C12 H50 N12 Nd2 O2 Se6 Sn2'
_chemical_formula_weight         1394.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.128(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1764(18)
_cell_length_b                   11.7725(19)
_cell_length_c                   15.470(3)
_cell_measurement_reflns_used    8338
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.1
_cell_volume                     1829.9(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14041
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    10.137
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.2363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.301
_refine_diff_density_min         -1.643
_refine_diff_density_rms         0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3206
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+720.2350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                2361
_reflns_number_total             3206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01424A.TXT
_cod_data_source_block           complex_1c
_cod_original_cell_volume        1829.8(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7014991