Crystal structure of poly[[aqua-(μ<sub>2</sub>-pyrazine-κ<sup>2</sup> <i>N</i>:<i>N</i>')(μ<sub>2</sub>-2,3,5,6-tetra-chloro-benzene-1,4-di-car-boxyl-ato-κ<sup>2</sup> <i>O</i> <sup>1</sup>:<i>O</i> <sup>4</sup>)copper(II)] hemihydrate].
Kumagai, Hitoshi; Kawata, Satoshi; Ogihara, Nobuhiro; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 429–432; doi:10.1107/S2056989025003457

data_2023481
_publ_section_title
;
 Crystal structure of
 poly[[aqua-(&#x3bc;<sub>2</sub>-pyrazine-&#x3ba;<sup>2</sup>
 <i>N</i>:<i>N</i>')(&#x3bc;<sub>2</sub>-2,3,5,6-tetra-chloro-benzene-1,4-di-car-boxyl-ato-&#x3ba;<sup>2</sup>
 <i>O</i> <sup>1</sup>:<i>O</i> <sup>4</sup>)copper(II)] hemihydrate].
;
_journal_coeditor_code           JP2018
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              429
_journal_page_last               432
_journal_paper_doi               10.1107/S2056989025003457
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac
'[Cu2 (C8 Cl4 O4)2 (C4 H4 N2)2 (H2 O1)2], H2 O1'
_chemical_formula_moiety         'C24 H12 Cl8 Cu2 N4 O10, H2 O1'
_chemical_formula_sum            'C24 H14 Cl8 Cu2 N4 O11'
_chemical_formula_weight         945.07
_chemical_name_systematic
;Poly[[aqua(\m~2~-pyrazine-\k^2^<i>N</i>:<i>N</i>')(\m~2~-2,3,5,6-tetrachlorobenzene-1,4-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^)copper(II)]
hemihydrate]
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.222(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.975(3)
_cell_length_b                   6.7837(15)
_cell_length_c                   21.803(4)
_cell_measurement_reflns_used    4544
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      1.86
_cell_volume                     1623.2(6)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
<i>Yadokari-XG 2009</i> (Wakita, 2009)
;
_computing_publication_material
;
<i>Yadokari-XG 2009</i> (Wakita, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15268
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         1.868
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.665
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3684
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0575P)^2^+1.5531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3391
_reflns_number_total             3684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp2018.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023481.cif.'
_cod_original_cell_volume        1623.3(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2023481
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.687
_shelx_hkl_checksum              48534
_shelx_res_checksum              15875