Bis[μ-(3-acetyl-2-hydroxy-6-methyl-4<i>H</i>-pyran-4-one-κ^3^<i>O</i>:<i>O</i>',<i>O</i>'')]diaquatetrakis(pyridine-κ<i>N</i>)dicopper(II) diperchlorate
Ourari, Ali; Derafa, Wassila; Bouacida, Sofiane; Aggoun, Djouhra; Daran, Jean-Claude; Acta Crystallographica Section E 68 (2012) m1356–m1357; doi:10.1107/S1600536812041608

data_2236702
_publ_section_title
;
 Bis[\m-(3-acetyl-2-hydroxy-6-methyl-4<i>H</i>-pyran-4-one-\k^3^<i>O</i>:<i>O</i>',<i>O</i>'')]diaquatetrakis(pyridine-\k<i>N</i>)dicopper(II)
 diperchlorate
;
_journal_coeditor_code           WM2685
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1356
_journal_page_last               m1357
_journal_paper_doi               10.1107/S1600536812041608
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C8 H7 O4) (H2 O) (C5 H5 N)2]2 (Cl O4)2'
_chemical_formula_moiety         'C36 H38 Cu2 N4 O10, 2(Cl O4)'
_chemical_formula_sum            'C36 H38 Cl2 Cu2 N4 O18'
_chemical_formula_weight         1012.70
_chemical_name_systematic
;
Bis[\m-(3-acetyl-2-hydroxy-6-methyl-4<i>H</i>-pyran-4-one-\k^3^<i>O</i>:
<i>O</i>',<i>O</i>'')]diaquatetrakis(pyridine-\k<i>N</i>)dicopper(II)
diperchlorate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                99.624(4)
_cell_angle_beta                 90.540(3)
_cell_angle_gamma                97.895(4)
_cell_formula_units_Z            1
_cell_length_a                   9.9371(4)
_cell_length_b                   10.3072(4)
_cell_length_c                   10.4440(5)
_cell_measurement_reflns_used    12265
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.57
_cell_volume                     1044.09(8)
_computing_cell_refinement       'CrysAlisPro (Agilent, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent, 2011)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Agilent Xcalibur'
_diffrn_measurement_method       '\w scans'
_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  0.0368
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20280
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2011)
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.647
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+3.6572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                3889
_reflns_number_total             4692
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2685.cif
_cod_data_source_block           I
_cod_database_code               2236702
_cod_database_fobs_code          2236702