Pyridyl Compounds of Heavier Group 13 and 14 Elements as Ligands for Lanthanide Metals
Zeckert, Kornelia; Organometallics 32 (2013) 1387–; doi:10.1021/om301032x

data_4080253
_publ_section_title
;
 Pyridyl Compounds of Heavier Group 13 and 14 Elements as Ligands for
 Lanthanide Metals
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1387
_journal_paper_doi               10.1021/om301032x
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         '(C66 H66 La2 N6 Sn2 Yb), 3.5(C7 H8)'
_chemical_formula_sum            'C90.5 H94 La2 N6 Sn2 Yb'
_chemical_formula_weight         1953.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2012-10-25T13:34:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.846(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1975(16)
_cell_length_b                   17.0581(9)
_cell_length_c                   24.398(2)
_cell_measurement_reflns_used    13424
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      32.4763
_cell_measurement_theta_min      2.8599
_cell_volume                     8613.9(13)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
     SHELXS-97
     Program for Crystal Structure Analysis (Release 97-2)
     G. M. Sheldrick, Institut f\"ur Anorganische Chemie der Universit\"at,
     Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998.
;
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0117708
_diffrn_orient_matrix_UB_12      0.03337
_diffrn_orient_matrix_UB_13      0.0091178
_diffrn_orient_matrix_UB_21      0.0285192
_diffrn_orient_matrix_UB_22      0.020863
_diffrn_orient_matrix_UB_23      0.0052319
_diffrn_orient_matrix_UB_31      -0.014944
_diffrn_orient_matrix_UB_32      0.0134126
_diffrn_orient_matrix_UB_33      -0.0308976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61821
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    2.662
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3852
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.279
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         15764
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+27.7059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                11978
_reflns_number_total             15764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301032x_si_001.cif
_cod_data_source_block           x1033
_cod_original_cell_volume        8614.0(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C90.50 H94 La2 N6 Sn2 Yb'
_cod_database_code               4080253