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_2022241
_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
'[Zn6 (C8 H15 O2)10 (O H)2 (C10 H8 N2)2], 2C3 H7 N O'
_chemical_formula_moiety         'C100 H168 N4 O22 Zn6, 2(C3 H7 N O)'
_chemical_formula_sum            'C106 H182 N6 O24 Zn6'
_chemical_formula_weight         2316.78
_chemical_name_systematic
'Poly[[bis(\m-4,4'-bipyridine)di-\m~3~-hydroxido-octakis(\m-2-propylpentanoato)bis(2-propylpentanoato)hexazinc(II)] dimethylformamide disolvate]'
_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
_audit_creation_method           SHELXL-2018/3
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_cell_angle_beta                 106.6310(10)
_cell_angle_gamma                90
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_cell_length_b                   24.8498(16)
_cell_length_c                   16.6739(11)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.28
_cell_volume                     6097.9(7)
_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
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SHELXTL (Bruker, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66104
_diffrn_reflns_theta_full        26.730
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.076
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.8471
_exptl_absorpt_correction_T_min  0.7252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2.05'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12885
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0530P)^2^+3.5493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                10464
_reflns_number_total             12885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vp3007sup1.cif
_cod_data_source_block           Hijazi21L
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022241
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.847
_shelx_hkl_checksum              38027
_shelx_res_checksum              14524
_cod_database_fobs_code 2022241