Systematic study on the structures of salen type lanthanide complexes tuned by lanthanide contraction and corresponding luminescence.
Zou, Xiaoyan; Li, Mingjie; Yan, Pengfei; Zhang, Juwen; Hou, Guangfeng; Li, Guangming; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9482–9489; doi:10.1039/c3dt50534k

data_7021455
_publ_section_title
;
 Systematic study on the structures of salen type lanthanide complexes
 tuned by lanthanide contraction and corresponding luminescence.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9482
_journal_page_last               9489
_journal_paper_doi               10.1039/c3dt50534k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C68 H72 N14 Nd2 O26, 2(C H2 Cl2), 2(C H4 O)'
_chemical_formula_sum            'C72 H84 Cl4 N14 Nd2 O28'
_chemical_formula_weight         2023.81
_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                91.897(12)
_cell_angle_beta                 106.900(11)
_cell_angle_gamma                92.541(10)
_cell_formula_units_Z            1
_cell_length_a                   10.991(3)
_cell_length_b                   11.023(4)
_cell_length_c                   18.690(7)
_cell_measurement_reflns_used    13400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     2161.9(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC 2002 <i>CrystalStructure</i>)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku 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  0.1071
_diffrn_reflns_av_unetI/netI     0.1516
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16890
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  0.7811
_exptl_absorpt_correction_T_min  0.7566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7535
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0634P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                4511
_reflns_number_total             7535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50534k.txt
_cod_data_source_block           zxy-3
_cod_original_cell_volume        2162.0(12)
_cod_database_code               7021455