Synthesis and structural characterization of amido heteroscorpionate rare-earth metal complexes and hydroamination of aminoalkenes
Otero, Antonio; Lara-Sánchez, Agustín; Castro-Osma, José A.; Márquez-Segovia, Isabel; Alonso-Moreno, Carlos; Fernández-Baeza, Juan; Sánchez-Barba, Luis F.; Rodríguez, Ana M.; New J. Chem. 39 (2015) 7672–; doi:10.1039/C5NJ00930H

data_7054958
_publ_section_title
;
 Synthesis and structural characterization of amido heteroscorpionate
 rare-earth metal complexes and hydroamination of aminoalkenes
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7672
_journal_paper_doi               10.1039/C5NJ00930H
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C26 H48 N7 S Sc Si4'
_chemical_formula_sum            'C26 H48 N7 S Sc Si4'
_chemical_formula_weight         648.09
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-10 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 133.522(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.191(5)
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_cell_length_c                   25.678(3)
_cell_measurement_reflns_used    903
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      15.281
_cell_measurement_theta_min      2.193
_cell_volume                     7334(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'WINGX v2013.3 (Farrugia, 2013)'
_computing_publication_material  'WINGX v2013.3 (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1955
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_diffrn_reflns_laue_measured_fraction_full 0.939
_diffrn_reflns_laue_measured_fraction_max 0.967
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_diffrn_reflns_limit_h_min       -44
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20063
_diffrn_reflns_point_group_measured_fraction_full 0.939
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_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.2141
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2308
_reflns_number_total             6244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj00930h2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7054958.cif.'
_cod_database_code               7054958
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.914
_shelxl_version_number           2013-4
_shelx_res_checksum              21729