Structural analysis and catalytic activity of tetranuclear metal carboxylate clusters with a [KZn3(μ3-OH)(OOCCPh3)6] or [Zn4(μ4-O)(OOCCPh3)6] central motif
Petrus, Rafał; Utko, Józef; Sobota, Piotr; New Journal of Chemistry 44 (2020) 13771–13780; doi:10.1039/D0NJ02540B

data_7059853
_publ_section_title
;
 Structural analysis and catalytic activity of tetranuclear metal
 carboxylate clusters with a [KZn3(\m3-OH)(OOCCPh3)6] or
 [Zn4(\m4-O)(OOCCPh3)6] central motif
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13771
_journal_page_last               13780
_journal_paper_doi               10.1039/D0NJ02540B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
'C122 H93.92 K0.92 N O13 Zn3.08, 0.21(C6 H14), 3.58(C2 H3 N)'
_chemical_formula_sum            'C130.42 H107.6 K0.92 N4.58 O13 Zn3.08'
_chemical_formula_weight         2184.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-14 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                74.64(3)
_cell_angle_beta                 84.79(3)
_cell_angle_gamma                66.31(3)
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_cell_length_b                   15.348(4)
_cell_length_c                   27.869(8)
_cell_measurement_reflns_used    30577
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8622
_cell_measurement_theta_min      2.7460
_cell_volume                     5401(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            71595
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.752
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.552
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1398
_refine_ls_number_reflns         23571
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+6.5139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19892
_reflns_number_total             23571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02540b2.cif
_cod_data_source_block           1x2
_cod_depositor_comments
;Adding full bibliography for 7059852--7059854.cif.

 Adding full bibliography for 7059852--7059854.cif.
;
_cod_original_formula_sum        'C130.42 H107.60 K0.92 N4.58 O13 Zn3.08'
_cod_database_code               7059853
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.853
_shelx_res_checksum              65118