Controlled Synthesis of Racemic Indenyl Rare-Earth Metal Complexes via the Cooperation between the Intramolecular Coordination of Donor Atoms and a Bridge
Shuangliu Zhou; Zhangshuan Wu; Lingmin Zhou; Shaowu Wang; Lijun Zhang; Xiancui Zhu; Yun Wei; Jinhua Zhai; Jie Wu; Inorganic Chemistry 52 (2013) 6417–6426; doi:10.1021/ic4003109

data_4335030
_publ_contact_author_address
;College of Chemistry and Materials Science
Anhui Normal University
Wuhu, Anhui 241000 China
;
_publ_contact_author_email       swwang@mail.ahnu.edu.cn
_publ_contact_author_fax         0553-3883517
_publ_contact_author_name        'Shaowu Wang'
_publ_contact_author_phone       0553-3869310
_publ_section_title
;
 Controlled Synthesis of Racemic Indenyl Rare-Earth Metal Complexes via
 the Cooperation between the Intramolecular Coordination of Donor Atoms
 and a Bridge
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6417
_journal_page_last               6426
_journal_paper_doi               10.1021/ic4003109
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C59 H68 Cl2 Nd2 O4 Si2'
_chemical_formula_weight         1256.69
_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                92.379(5)
_cell_angle_beta                 92.183(5)
_cell_angle_gamma                95.083(6)
_cell_formula_units_Z            2
_cell_length_a                   13.342(4)
_cell_length_b                   13.345(4)
_cell_length_c                   15.665(5)
_cell_measurement_reflns_used    4949
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.44
_cell_volume                     2773.3(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13687
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.957
_refine_diff_density_min         -2.574
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         9594
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0828
_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^)+(0.1308P)^2^+14.6158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2556
_reflns_number_gt                6126
_reflns_number_total             9594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4003109_si_002_10.cif
_cod_data_source_block           17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2773.4(15)
_cod_database_code               4335030