Bulky guanidinato and amidinato zinc complexes and their comparative stabilities.
Jones, Cameron; Furness, Leigh; Nembenna, Sharanappa; Rose, Richard P.; Aldridge, Simon; Stasch, Andreas; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8788–8795; doi:10.1039/c0dt00589d

data_7026680
_publ_section_title
;
 Bulky guanidinato and amidinato zinc complexes and their comparative
 stabilities.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8788
_journal_page_last               8795
_journal_paper_doi               10.1039/c0dt00589d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C68.5 H98 N4 Zn'
_chemical_formula_weight         1042.88
_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                100.62(3)
_cell_angle_beta                 90.59(3)
_cell_angle_gamma                92.15(3)
_cell_formula_units_Z            2
_cell_length_a                   12.650(3)
_cell_length_b                   12.723(3)
_cell_length_c                   19.058(4)
_cell_measurement_temperature    123(2)
_cell_volume                     3012.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27427
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         14451
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+1.4092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                11872
_reflns_number_total             14451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00589d.txt
_cod_data_source_block           compound6
_cod_original_cell_volume        3012.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C68.50 H98 N4 Zn'
_cod_database_code               7026680