Di-μ-adipato-κ4 O 1,O 1′:O 6,O 6′-bis[(2,2′-dipyridylamine-κ2 N,N′)zinc(II)] trihydrate
Setifi, Fatima; Setifi, Zouaoui; Pham Chien, Thang; Al-Douh, Mohammad Hadi; Addala, Abderezak; IUCrData 9 (2024) x240906–; doi:10.1107/S2414314624009064

data_1572655
_publ_section_title
;
 Di-\m-adipato-\k4 O 1,O 1&#x2032;:O 6,O
 6&#x2032;-bis[(2,2&#x2032;-dipyridylamine-\k2 N,N&#x2032;)zinc(II)]
 trihydrate
;
_journal_coeditor_code           WM4220
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x240906
_journal_paper_doi               10.1107/S2414314624009064
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Zn2 (C6 H8 O4)2 (C10 H9 N3)2], 3H2 O'
_chemical_formula_moiety         'C32 H34 N6 O8 Zn2, 3(H2 O)'
_chemical_formula_sum            'C32 H40 N6 O11 Zn2'
_chemical_formula_weight         815.44
_chemical_name_common
;Di-\m-adipato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^6^,<i>O</i>^6'^-bis[(2,2'-dipyridylamine-\k^2^<i>N</i>,<i>N</i>')zinc(II)]
trihydrate
;
_chemical_name_systematic
'Di-\m-adipato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^6^,<i>O</i>^6'^-bis{[<i>N</i>-(pyridin-2-yl-\k<i>N</i>)pyridin-2-amine-\k<i>N</i>^1^]zinc(II)} trihydrate'
_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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.694(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2105(3)
_cell_length_b                   14.4478(6)
_cell_length_c                   15.2042(8)
_cell_measurement_reflns_used    1439
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      26.307
_cell_measurement_theta_min      2.321
_cell_volume                     1766.14(14)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      302.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur with Sapphire CCD
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20158
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.804
_diffrn_reflns_theta_min         3.618
_diffrn_source                   'Enhance (Mo) X-ray source'
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Crysalis Red; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.864
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0328P)^2^+0.9459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                4033
_reflns_number_total             6416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4220.cif
_cod_data_source_block           I
_cod_database_code               1572655
_shelx_hkl_checksum              77182
_shelx_res_checksum              6710