Synthesis and structural characterization of amido scorpionate rare earth metals complexes.
Márquez-Segovia, Isabel; Lara-Sánchez, Agustín; Otero, Antonio; Fernández-Baeza, Juan; Castro-Osma, José Antonio; Sánchez-Barba, Luis F; Rodríguez, Ana M; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9586–9595; doi:10.1039/c4dt00770k

data_7030827
_publ_section_title
;
 Synthesis and structural characterization of amido scorpionate rare earth
 metals complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9586
_journal_page_last               9595
_journal_paper_doi               10.1039/c4dt00770k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C27 H49 N6 Si3 Y, 0.5(C7 H8)'
_chemical_formula_sum            'C30.5 H53 N6 Si3 Y'
_chemical_formula_weight         676.97
_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-97
_cell_angle_alpha                90
_cell_angle_beta                 105.003(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.434(2)
_cell_length_b                   9.9080(7)
_cell_length_c                   31.4640(10)
_cell_measurement_reflns_used    2294
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      17.280
_cell_measurement_theta_min      2.444
_cell_volume                     7357.5(8)
_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 0.947
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_av_unetI/netI     0.0000
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            35070
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.229
_exptl_absorpt_coefficient_mu    1.711
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6293
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3615
_reflns_number_total             6293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00770k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7030826--7030828.cif.'
_cod_original_formula_sum        'C30.50 H53 N6 Si3 Y'
_cod_database_code               7030827
_shelx_estimated_absorpt_t_min   0.655
_shelx_estimated_absorpt_t_max   0.821