The first coordination compound of deprotonated 2-bromonicotinic acid: crystal structure of a dinuclear paddle-wheel copper(II) complex
Politeo, Nives; Pisačić, Mateja; Daković, Marijana; Sokol, Vesna; Kukovec, Boris-Marko; Acta Crystallographica Section E 76 (2020) 225–230; doi:10.1107/S2056989020000390

data_2243255
_publ_section_title
;
 The first coordination compound of deprotonated 2-bromonicotinic acid:
 crystal structure of a dinuclear paddle-wheel copper(II) complex
;
_journal_coeditor_code           HB7877
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              225
_journal_page_last               230
_journal_paper_doi               10.1107/S2056989020000390
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cu2 (C6 H3 Br N O2)4 (H2 O)2]'
_chemical_formula_moiety         'C24 H16 Br4 Cu2 N4 O10'
_chemical_formula_sum            'C24 H16 Br4 Cu2 N4 O10'
_chemical_formula_weight         967.13
_chemical_name_systematic
Tetrakis(\m-2-bromonicotinato-\k^2^<i>O</i>:<i>O</i>')bis[aquacopper(II)](<i>Cu</i>---<i>Cu</i>)
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.345(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5596(2)
_cell_length_b                   9.7402(3)
_cell_length_c                   20.5332(7)
_cell_measurement_reflns_used    7938
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.4990
_cell_measurement_theta_min      4.6040
_cell_volume                     1507.56(8)
_computing_cell_refinement
;
CrysAlisPro (Rigaku, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008) and
<i>CrystalExplorer17.5</i> (Wolff <i>et al.</i>, 2012)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur2 diffractometer with Sapphire 3 CCD detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19205
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         4.301
_exptl_absorpt_coefficient_mu    6.772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku, 2018)
;
_exptl_crystal_colour            green--blue
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.343
_refine_diff_density_min         -2.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2622
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0666P)^2^+10.4972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                2392
_reflns_number_total             2622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7877sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243255
_cod_database_fobs_code          2243255
_shelx_hkl_checksum              73454
_shelx_res_checksum              16437