Bis(8-hydroxy-2-methylquinolinium) bis(pyridine-2,6-dicarboxylato)cuprate(II) methanol monosolvate monohydrate
Aghabozorg, Hossein; Gholizadeh, Ahmad; Mirzaei, Masoud; Notash, Behrouz; Acta Crystallographica Section E 67 (2011) m379–m380; doi:10.1107/S160053681100674X

data_2229533
_publ_section_title
;
 Bis(8-hydroxy-2-methylquinolinium)
 bis(pyridine-2,6-dicarboxylato)cuprate(II) methanol monosolvate
 monohydrate
;
_journal_coeditor_code           VM2078
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m379
_journal_page_last               m380
_journal_paper_doi               10.1107/S160053681100674X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C10 H10 N O)2 [Cu (C7 H3 N O4)2], C H4 O, H2 O'
_chemical_formula_moiety
'2(C10 H10 N O +), C14 H6 Cu N2 O8 -, C H4 O, H2 O'
_chemical_formula_sum            'C35 H32 Cu N4 O12'
_chemical_formula_weight         764.20
_chemical_name_systematic
;
Bis(8-hydroxy-2-methylquinolinium) bis(pyridine-2,6-dicarboxylato)cuprate(II)
methanol monosolvate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.45(3)
_cell_angle_beta                 76.23(3)
_cell_angle_gamma                83.74(3)
_cell_formula_units_Z            2
_cell_length_a                   10.116(2)
_cell_length_b                   12.895(3)
_cell_length_c                   14.816(3)
_cell_measurement_reflns_used    9061
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.31
_cell_volume                     1693.5(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18924
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         9061
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                7185
_reflns_number_total             9061
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2078.cif
_cod_data_source_block           I
_cod_database_code               2229533
_cod_database_fobs_code          2229533