Donor-Solvent-Dependent Cluster Formation of (C5Me5)SmI2(THF)x-Type Half-Sandwich Complexes
Bienfait, André M.; Wolf, Benjamin M.; Törnroos, Karl W.; Anwander, Reiner; Organometallics 35 (2016) 3743–; doi:10.1021/acs.organomet.6b00695

data_4089078
_publ_section_title
;
 Donor-Solvent-Dependent Cluster Formation of (C5Me5)SmI2(THF)x-Type
 Half-Sandwich Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              3743
_journal_paper_doi               10.1021/acs.organomet.6b00695
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C38 H61 I6 O2 Sm3, 0.5(C7 H8)'
_chemical_formula_sum            'C41.5 H65 I6 O2 Sm3'
_chemical_formula_weight         1808.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.0720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1017(14)
_cell_length_b                   25.3863(17)
_cell_length_c                   25.8617(18)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.29
_cell_volume                     12681.6(15)
_computing_cell_refinement       'Bruker AXS SAINT V7.68A, 2009'
_computing_data_collection       'Bruker AXS APEX2'
_computing_data_reduction        'Bruker AXS SAINT V7.68A, 2009'
_computing_molecular_graphics
'ORTPEP-3, J. Appl. Cryst. (2012). 45, 849&#x0096;854'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II Pt135 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            142467
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.039
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_min         1.325
_diffrn_source                   'Bruker TXS Rotating anode'
_exptl_absorpt_coefficient_mu    5.688
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2008/1, Bruker AXS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       prism
_exptl_crystal_F_000             6672
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.8930
_exptl_transmission_factor_min   0.3554
_refine_diff_density_max         3.449
_refine_diff_density_min         -3.449
_refine_diff_density_rms         0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         22358
_refine_ls_number_restraints     1537
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0986
_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^)+(0.0142P)^2^+1225.2604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2193
_refine_ls_wR_factor_ref         0.2232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19724
_reflns_number_total             22358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00695_si_003.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;

2020-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C83 H130 I12 O4 Sm6'
_cod_original_formula_weight         3616.76
_cod_original_formula_moiety         '2(C38 H61 I6 O2 Sm3), C7 H8'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4089078
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.328
_shelx_estimated_absorpt_t_max   0.764
_shelx_res_checksum              5709
_shelx_hkl_checksum              29393
_shelx_fab_checksum              7850