A Homologous Series of Homoleptic Zinc Bis(1,4-di-tert-butyl-1,4-diaza-1,3-butadiene) Complexes: Kx[Zn(t-BuNCHCHN-t-Bu)2], Zn(t-BuNCHCHN-t-Bu)2, and [Zn(t-BuNCHCHN-t-Bu)2](OTf)x (x = 1, 2)
Evelien Rijnberg; Bodo Richter; Karl-H. Thiele; Jaap Boersma; Nora Veldman; Anthony L. Spek; Gerard van Koten; Inorganic Chemistry 37 (1998) 56–63; doi:10.1021/ic970698q

data_4322590
_publ_section_title
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 A Homologous Series of Homoleptic Zinc
 Bis(1,4-di-tert-butyl-1,4-diaza-1,3-butadiene) Complexes:
 Kx[Zn(t-BuNCHCHN-t-Bu)2], Zn(t-BuNCHCHN-t-Bu)2, and
 [Zn(t-BuNCHCHN-t-Bu)2](OTf)x (x = 1, 2)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              56
_journal_page_last               63
_journal_paper_doi               10.1021/ic970698q
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C36 H72 K N4 O3 Zn'
_chemical_formula_weight         729.48
_chemical_name_systematic
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 ? 
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_space_group_IT_number           2
_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
_cell_angle_alpha                73.795(6)
_cell_angle_beta                 74.227(6)
_cell_angle_gamma                75.736(7)
_cell_formula_units_Z            2
_cell_length_a                   10.8702(10)
_cell_length_b                   11.5175(9)
_cell_length_c                   18.2815(13)
_cell_measurement_temperature    150(2)
_cell_volume                     2078.8(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       Cad4-T
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9971
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.73
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             794
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9474
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.025
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_obs          0.0586
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0546P)^2^+1.7398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1395
_refine_ls_wR_factor_obs         0.1216
_reflns_number_observed          6789
_reflns_number_total             9474
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970698q_1.cif
_cod_data_source_block           s1327
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0546P)^2^+1.7398P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0546P)^2^+1.7398P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322590