Combining valproate and bipyridyl ligands to construct a 0D core-shell Zn~5~(μ~3~-OH)~2~ cluster and a 2D layered coordination network with a [Zn~3~(μ~3~-OH)]~2~ SBU
Abu Ali, Hijazi; Darawsheh, Mohanad; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620011262

data_2022240
_publ_section_title
;
 Combining valproate and bipyridyl ligands to construct a 0D core-shell
 Zn~5~(\m~3~-OH)~2~ cluster and a 2D layered coordination network with a
 [Zn~3~(\m~3~-OH)]~2~ SBU
;
_journal_coeditor_code           VP3007
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620011262
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Zn5 (C8 H15 O2)8 (O H)2 (C10 H8 N2)2]'
_chemical_formula_moiety         'C84 H138 N4 O18 Zn5'
_chemical_formula_sum            'C84 H138 N4 O18 Zn5'
_chemical_formula_weight         1818.83
_chemical_name_systematic
Bis(2,2'-bipyridine)di-\m~3~-hydroxido-hexakis(\m-2-propylpentanoato)bis(2-propylpentanoato)pentazinc(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 109.2100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   17.8029(7)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.20
_cell_volume                     4770.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2009)
;
_computing_publication_material
;
SHELXTL (Bruker, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40836
_diffrn_reflns_theta_full        23.815
_diffrn_reflns_theta_max         23.816
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.8596
_exptl_absorpt_correction_T_min  0.7455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.230
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_refine_diff_density_min         -0.330
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_refine_ls_number_reflns         7335
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_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+1.3235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                5510
_reflns_number_total             7335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vp3007sup1.cif
_cod_data_source_block           Hijazi22
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022240
_cod_database_fobs_code          2022240
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.860
_shelx_hkl_checksum              98115
_shelx_res_checksum              26089