Arylzinc Alkoxides: [ArZnOCHP]2 and Ar2Zn3(OCHP)4 When Ar = C6H5, p-CF3C6H4, 2,4,6-Me3C6H2, and C6F5
Malcolm H. Chisholm; Judith C. Gallucci; Hongfeng Yin; Hongshi Zhen; Inorganic Chemistry 44 (2005) 4777–4785; doi:10.1021/ic048332i

data_4309046
_publ_section_title
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Arylzinc Alkoxides: [ArZnOCHP]2 and Ar2Zn3(OCHP)4 When Ar =
C6H5, p-CF3C6H4, 2,4,6-Me3C6H2, and C6F5
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4777
_journal_page_last               4785
_journal_paper_doi               10.1021/ic048332i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42 H68 F6 O4 Zn3'
_chemical_formula_weight         947.07
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-93
_cell_angle_alpha                75.629(1)
_cell_angle_beta                 69.088(1)
_cell_angle_gamma                76.624(1)
_cell_formula_units_Z            2
_cell_length_a                   12.4100(1)
_cell_length_b                   14.2090(1)
_cell_length_c                   14.7423(1)
_cell_measurement_temperature    150(2)
_cell_volume                     2322.89(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.040
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59944
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.597
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       chunk
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.017
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         10640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_obs          0.0409
_refine_ls_shift/esd_max         0.034
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+2.1511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1141
_refine_ls_wR_factor_obs         0.1032
_reflns_number_observed          7890
_reflns_number_total             10640
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic048332isi20041124_045012.cif
_cod_data_source_block           Chisholm941
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+2.1511P] 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^)+(0.0573P)^2^+2.1511P] 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               4309046