Diaquabis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato]copper(II) bis[4-(4-carboxyphenoxy)benzoate]
Sun, Dian-Zhen; Zhang, Guang-Ju; Chen, Hai-Yan; He, Jiang-Hong; Yan, Shi-Wei; Acta Crystallographica Section E 67 (2011) m388–; doi:10.1107/S1600536811006672

data_2229486
_publ_section_title
;
 Diaquabis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato]copper(II)
 bis[4-(4-carboxyphenoxy)benzoate]
;
_journal_coeditor_code           RK2260
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m388
_journal_paper_doi               10.1107/S1600536811006672
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C14 H17 N5 O3)2 (H2 O)2] (C14 H9 O5)2'
_chemical_formula_moiety         'C28 H38 Cu N10 O8 2+, 2(C14 H9 O5 -)'
_chemical_formula_sum            'C56 H56 Cu N10 O18'
_chemical_formula_weight         1220.66
_chemical_name_systematic
;
Diaquabis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-
<i>d</i>]pyrimidine-6-carboxylato]copper(II) bis[4-(4-carboxyphenoxy)benzoate]
;
_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           SHELXL97
_cell_angle_alpha                76.222(10)
_cell_angle_beta                 73.299(10)
_cell_angle_gamma                81.015(10)
_cell_formula_units_Z            1
_cell_length_a                   8.611(8)
_cell_length_b                   12.555(12)
_cell_length_c                   13.436(12)
_cell_measurement_reflns_used    11977
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.48
_cell_volume                     1345(2)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11977
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.8541
_exptl_absorpt_correction_T_min  0.8012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             635
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.563
_refine_diff_density_min         -1.014
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                4801
_reflns_number_total             5790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2260.cif
_cod_data_source_block           I
_cod_database_code               2229486
_cod_database_fobs_code          2229486