Conversion Between Doubly and Triply Carboxylate-Bridged Di(ethylzinc) Complexes and Formation of the (μ-Oxo)tetrazinc Carboxylate [Zn4O(Ar(Tol)CO2)6].
Minier, Mikael A.; Lippard, Stephen J.; Organometallics 33 (2014) 1462–1466; doi:10.1021/om5000503

data_4082760
_publ_section_title
;
 Conversion Between Doubly and Triply Carboxylate-Bridged Di(ethylzinc)
 Complexes and Formation of the (\m-Oxo)tetrazinc Carboxylate
 [Zn4O(Ar(Tol)CO2)6].
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1462
_journal_page_last               1466
_journal_paper_doi               10.1021/om5000503
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C74.59 H67 O7 Zn2'
_chemical_formula_weight         1206.07
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                68.151(2)
_cell_angle_beta                 89.974(2)
_cell_angle_gamma                82.900(2)
_cell_formula_units_Z            4
_cell_length_a                   15.384(2)
_cell_length_b                   19.152(3)
_cell_length_c                   23.061(3)
_cell_measurement_temperature    100(2)
_cell_volume                     6250.5(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34565
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.660
_diffrn_reflns_theta_min         1.602
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.745908
_exptl_absorpt_correction_T_min  0.554282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2522
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1663
_refine_ls_number_reflns         34565
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+10.8687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22531
_reflns_number_total             34565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5000503_si_002.cif
_cod_data_source_block           p-1tw
_cod_depositor_comments
;Adding full bibliography for 4082759--4082761.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2026-05-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C149.17 H134 O14 Zn4'
_cod_original_formula_weight         2412.14
_cod_original_formula_units_Z            2
_cod_database_code               4082760
_shelxl_version_number           2013-4
_shelx_res_checksum              55224
_shelx_hkl_checksum              86327