8-Hydroxyquinolinium trichlorido(pyridine-2,6-dicarboxylic acid-κ3 O,N,O′)copper(II) dihydrate
Nazarov, Yusufjon Eshkobilovich; Turaev, Khayit Khudainazarovich; Suyunov, Jabbor Ruziboevich; Alimnazarov, Bekmurod Khurramovich; Rasulov, Abdusamat Abdujabborovich; Ibragimov, Bakhtiyar Tulyaganovich; Ashurov, Jamshid Mengnorovich; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024009186

data_2023261
_publ_section_title
;
 8-Hydroxyquinolinium trichlorido(pyridine-2,6-dicarboxylic acid-\k3
 O,N,O&#x2032;)copper(II) dihydrate
;
_journal_coeditor_code           EJ2008
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024009186
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C9 H8 N O) [Cu Cl3 (C7 H5 N O4)], 2H2 O'
_chemical_formula_moiety         'C9 H8 N O +, C7 H5 Cl3 Cu N O4 -, 2(H2 O)'
_chemical_formula_sum            'C16 H17 Cl3 Cu N2 O7'
_chemical_formula_weight         519.20
_chemical_name_systematic
'8-Hydroxyquinolinium trichlorido(pyridine-2,6-dicarboxylic acid-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')copper(II) dihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                77.238(6)
_cell_angle_beta                 89.207(6)
_cell_angle_gamma                78.038(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4699(5)
_cell_length_b                   9.7818(5)
_cell_length_c                   12.9026(11)
_cell_measurement_reflns_used    2815
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      75.6430
_cell_measurement_theta_min      3.5140
_cell_volume                     1019.37(12)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.124a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.124a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.124a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      291.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7074
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.241
_diffrn_reflns_theta_min         3.514
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.375
_refine_ls_extinction_coef       0.0043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0387P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                3092
_reflns_number_total             4134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ej2008.cif
_cod_data_source_block           I
_cod_database_code               2023261
_shelx_estimated_absorpt_t_min   0.328
_shelx_estimated_absorpt_t_max   0.437
_shelx_hkl_checksum              8588
_shelx_res_checksum              28934