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_4089080
_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         'C22 H39 I2 O3 Sm'
_chemical_formula_sum            'C22 H39 I2 O3 Sm'
_chemical_formula_weight         755.68
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   42.013(3)
_cell_length_b                   42.013(3)
_cell_length_c                   8.9650(7)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.57
_cell_measurement_theta_min      2.53
_cell_volume                     13704.0(17)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0861
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            52018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         1.679
_diffrn_source                   'Bruker TXS Rotating anode'
_exptl_absorpt_coefficient_mu    3.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1, Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       lath
_exptl_crystal_F_000             6534
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.6803
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0581P)^2^+265.3791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4248
_reflns_number_total             5403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00695_si_002.cif
_cod_data_source_block           Compound1
_cod_original_cell_volume        13704(2)
_cod_database_code               4089080
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              94790
_shelx_hkl_checksum              85021