Phosphine Adducts of Monomeric Zinc(bis-phenoxides): Solution and Solid-State Structures of (2,6-Di-tert-butylphenoxide)ZnL Complexes (L = PMePh2 and PCy3)
Donald J. Darensbourg; Marc S. Zimmer; Patrick Rainey; David L. Larkins; Inorganic Chemistry 37 (1998) 2852–2853; doi:10.1021/ic980185z

data_4322840
_publ_section_title
;
 Phosphine Adducts of Monomeric Zinc(bis-phenoxides): Solution and
 Solid-State Structures of (2,6-Di-tert-butylphenoxide)ZnL Complexes (L =
 PMePh2 and PCy3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2852
_journal_page_last               2853
_journal_paper_doi               10.1021/ic980185z
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C60 H91 O2 P Zn'
_chemical_formula_weight         940.67
_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
_cell_angle_alpha                71.978(9)
_cell_angle_beta                 78.081(11)
_cell_angle_gamma                85.012(11)
_cell_formula_units_Z            2
_cell_length_a                   10.984(2)
_cell_length_b                   14.297(2)
_cell_length_c                   18.800(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2746.1(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.1247
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10088
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.516
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             1024
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.211
_refine_ls_goodness_of_fit_obs   1.349
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_restrained_S_obs      1.349
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_obs          0.0886
_refine_ls_shift/esd_max         -1.273
_refine_ls_shift/esd_mean        0.073
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2465
_refine_ls_wR_factor_obs         0.2087
_reflns_number_observed          5744
_reflns_number_total             9538
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980185z_2.cif
_cod_data_source_block           dd348
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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        2746.2(6)
_cod_database_code               4322840