Diamondoid Hydrazones and Hydrazides: Sterically Demanding Ligands for Sn/S Cluster Design
Barth, Beatrix E. K.; Tkachenko, Boryslav A.; Eußner, Jens P.; Schreiner, Peter R.; Dehnen, Stefanie; Organometallics 33 (2014) 1678–; doi:10.1021/om500014z

data_4082939
_publ_section_title
;
 Diamondoid Hydrazones and Hydrazides: Sterically Demanding Ligands for
 Sn/S Cluster Design
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1678
_journal_paper_doi               10.1021/om500014z
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C72 H116 N8 S10 Sn6, 4(C H2 Cl2)'
_chemical_formula_sum            'C76 H124 Cl8 N8 S10 Sn6'
_chemical_formula_weight         2466.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.900(6)
_cell_angle_beta                 70.783(7)
_cell_angle_gamma                89.540(6)
_cell_formula_units_Z            1
_cell_length_a                   11.5634(9)
_cell_length_b                   13.6820(8)
_cell_length_c                   16.8943(15)
_cell_measurement_temperature    100(2)
_cell_volume                     2462.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_sigmaI/netI    0.2140
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15931
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.7429
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.774
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7950
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0034P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                2854
_reflns_number_total             7950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500014z_si_002.cif
_cod_data_source_block           compound2
_cod_depositor_comments          'Adding full bibliography for 4082939.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082939