Multiple Folding Structures Mediated by Metal Coordination of Acyclic Multidentate Ligand
Shigehisa Akine; Yoko Morita; Fumihiko Utsuno; Tatsuya Nabeshima; Inorganic Chemistry 48 (2009) 10670–10678; doi:10.1021/ic901372k

data_4303605
_publ_contact_author_address
;
Tsukuba, Ibaraki 305-8571, Japan
;
_publ_contact_author_email       akine@chem.tsukuba.ac.jp
_publ_contact_author_fax         +81-29-853-4527
_publ_contact_author_name        'Shigehisa Akine'
_publ_contact_author_phone       +81-29-853-4527
_publ_section_title
;
Multiple Folding Structures Mediated by Metal Coordination of Acyclic
Multidentate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10670
_journal_page_last               10678
_journal_paper_doi               10.1021/ic901372k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         C48H59.50F6N4NdO18.75PZn2
_chemical_formula_sum            'C48 H59.5 F6 N4 Nd O18.75 P Zn2'
_chemical_formula_weight         1412.45
_chemical_name_common            '[LZn2Nd(OAc)2](PF6)(Et2O)1.5(H2O)0.25'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.163(3)
_cell_length_b                   21.163(3)
_cell_length_c                   49.188(5)
_cell_measurement_reflns_used    100687
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.99
_cell_volume                     22030(5)
_computing_cell_refinement       'Rapid AUTO (Rigaku Corp.)'
_computing_data_collection       'Rapid AUTO (Rigaku Corp.)'
_computing_data_reduction        'Rapid AUTO (Rigaku Corp.)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS Rapid'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            100687
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  0.7002
_exptl_absorpt_correction_T_min  0.5532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rapid AUTO (Rigaku Corp.)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             11432
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.376
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         12013
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0539P)^2^+166.4583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                11127
_reflns_number_total             12013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901372k_si_002_12.cif
_cod_data_source_block           LZn2Nd
_cod_original_cell_volume        22029(5)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C48 H59.50 F6 N4 Nd O18.75 P Zn2'
_cod_database_code               4303605