Crystal structure of a chloride-bridged copper(II) dimer: piperazine-1,4-dium bis(di-μ-chlorido-bis[(4-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>^2^)chloridocuprate(II)]
Inah, Bassey Enyi; Ayi, Ayi Anyama; Adhikary, Amit; Acta Crystallographica Section E 73 (2017) 246–249; doi:10.1107/S2056989017001013

data_2242055
_publ_section_title
;
 Crystal structure of a chloride-bridged copper(II) dimer:
 piperazine-1,4-dium
 bis(di-\m-chlorido-bis[(4-carboxypyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>^2^)chloridocuprate(II)]
;
_journal_coeditor_code           WM5354
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              246
_journal_page_last               249
_journal_paper_doi               10.1107/S2056989017001013
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C4 H12 N2) [Cu2 (C7 H4 N O4)2 Cl4]'
_chemical_formula_moiety         'C4 H12 N2 2+, C14 H8 Cl4 Cu2 N2 O8 2-'
_chemical_formula_sum            'C18 H20 Cl4 Cu2 N4 O8'
_chemical_formula_weight         689.26
_chemical_name_systematic
;Piperazine-1,4-dium
bis(di-\m-chlorido-bis[(4-carboxypyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>^2^)chloridocuprate(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 105.211(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.639(3)
_cell_length_b                   9.224(2)
_cell_length_c                   11.423(3)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.88
_cell_volume                     1183.4(5)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14235
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         2.858
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_description       Rod
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0394
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                2392
_reflns_number_total             2923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5354sup1.cif
_cod_data_source_block           I
_cod_database_code               2242055
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              80172
_shelx_res_checksum              97069
_cod_database_fobs_code 2242055