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_4082938
_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         'C12 H20 N4 O2'
_chemical_formula_sum            'C12 H20 N4 O2'
_chemical_formula_weight         252.32
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.647(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3244(7)
_cell_length_b                   12.4968(9)
_cell_length_c                   15.4926(17)
_cell_measurement_temperature    100(2)
_cell_volume                     1223.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1289
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            11591
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.096
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         11591
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0679P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                6714
_reflns_number_total             11591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500014z_si_002.cif
_cod_data_source_block           compund_iii
_cod_depositor_comments          'Adding full bibliography for 4082938.cif.'
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               4082938