Bis[μ-3-(2-hydroxyethyl)-2-methyl-4-oxo-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-9-olato-κ^3^<i>N</i>,<i>O</i>:<i>O</i>]bis[aquachloridocopper(II)]
Deng, Ying; Li, Zhong-Shu; Sun, Bai-Wang; Acta Crystallographica Section E 64 (2008) m1262–; doi:10.1107/S1600536808028687

data_2219698
_publ_section_title
Bis[\m-3-(2-hydroxyethyl)-2-methyl-4-oxo-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-9-olato-\k^3^<i>N</i>,<i>O</i>:<i>O</i>]bis[aquachloridocopper(II)]
_journal_coeditor_code           SG2256
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1262
_journal_paper_doi               10.1107/S1600536808028687
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C11 H11 N2 O2)2 Cl2 (H2 O)2]'
_chemical_formula_moiety         'C22 H26 Cl2 Cu2 N4 O8'
_chemical_formula_sum            'C22 H26 Cl2 Cu2 N4 O8'
_chemical_formula_weight         672.45
_chemical_name_systematic
;
Bis[\m-3-(2-hydroxyethyl)-2-methyl-4-oxo-
4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-9-olato-
\k^3^<i>N</i>,<i>O</i>:<i>O</i>]bis[aquachloridocopper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.414(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.391(3)
_cell_length_b                   11.322(3)
_cell_length_c                   11.905(4)
_cell_measurement_reflns_used    2976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.5091
_cell_volume                     1236.2(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12472
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.8671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                2249
_reflns_number_total             2826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2256.cif
_cod_data_source_block           I
_cod_original_cell_volume        1236.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219698
_cod_database_fobs_code          2219698