A new mixed-valence Cu^I^/Cu^II^ three-dimensional coordination polymer constructed with an <i>N</i>,<i>O</i>-donor ligand generated <i>via</i> solvothermal synthesis: structural features and magnetic properties
Kochel, Andrzej; Hołyńska, Małgorzata; Twaróg, Kamil; Jezierska, Aneta; Panek, Jarosław J.; Wojaczyński, Jacek; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622005812

data_2022625
_publ_section_title
;
 A new mixed-valence Cu^I^/Cu^II^ three-dimensional coordination polymer
 constructed with an <i>N</i>,<i>O</i>-donor ligand generated <i>via</i>
 solvothermal synthesis: structural features and magnetic properties
;
_journal_coeditor_code           DG3031
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622005812
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Cu3 (C14 H8 N3 O2)2 (H2 O)2] (B F4)2'
_chemical_formula_moiety         'C28 H20 Cu3 N6 O6 2+, 2(B F4 -)'
_chemical_formula_sum            'C28 H20 B2 Cu3 F8 N6 O6'
_chemical_formula_weight         900.74
_chemical_name_systematic
'Poly[[diaquabis[\m~4~-2-(pyrazin-2-yl)quinoline-4-carboxylato]dicopper(I)copper(II)] bis(tetrafluoridoborate)]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9637(8)
_cell_length_b                   12.4106(3)
_cell_length_c                   11.5844(4)
_cell_measurement_reflns_used    2839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.447
_cell_measurement_theta_min      4.025
_cell_volume                     3157.71(18)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Xcalibur Gemini Ultra'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13656
_diffrn_reflns_theta_full        67.447
_diffrn_reflns_theta_max         67.447
_diffrn_reflns_theta_min         4.025
_exptl_absorpt_coefficient_mu    3.277
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_description       prism
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.596
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2839
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0550P)^2^+2.3063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                2565
_reflns_number_total             2839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3031sup1.cif
_cod_data_source_block           I
_cod_database_code               2022625
_shelx_estimated_absorpt_t_min   0.560
_shelx_estimated_absorpt_t_max   0.575
_shelx_hkl_checksum              47779
_shelx_res_checksum              45678
_cod_database_fobs_code 2022625