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_4322592
_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            'C22 H40 F6 N4 O6 S2 Zn'
_chemical_formula_weight         700.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.015(6)
_cell_length_b                   9.257(6)
_cell_length_c                   20.012(5)
_cell_measurement_temperature    150
_cell_volume                     3143(2)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       CAD4T
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5477
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.02
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             1456
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2750
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.191
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_obs          0.0680
_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^)+(0.1166P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1783
_refine_ls_wR_factor_obs         0.1688
_reflns_number_observed          2137
_reflns_number_total             2750
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970698q_3.cif
_cod_data_source_block           s1480
_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^)+(0.1166P)^2^+0.0000P] 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^)+(0.1166P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3143.3(24)
_cod_database_code               4322592