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_2022624
_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          'C14 H10 N3 O2 +, Cl -, 2H2 O'
_chemical_formula_moiety         'C14 H10 N3 O2 +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C14 H14 Cl N3 O4'
_chemical_formula_weight         323.73
_chemical_name_systematic
;
4-Carboxy-2-(pyrazin-2-yl)quinolin-1-ium chloride dihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_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                   23.7648(5)
_cell_length_b                   8.5785(2)
_cell_length_c                   6.9373(2)
_cell_measurement_reflns_used    2129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.68
_cell_measurement_theta_min      3.72
_cell_volume                     1414.28(6)
_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 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Xcalibur Gemini Ultra'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4162
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         67.955
_diffrn_reflns_theta_min         3.720
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.159
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 662 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.019(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2129
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0246P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                2018
_reflns_number_total             2129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3031sup1.cif
_cod_data_source_block           II
_cod_database_code               2022624
_shelx_estimated_absorpt_t_min   0.461
_shelx_estimated_absorpt_t_max   0.623
_shelx_hkl_checksum              10311
_shelx_res_checksum              57997
_cod_database_fobs_code 2022624