Aqua(2,2'-bipyrimidine-κ^2^<i>N</i>,<i>N</i>')(succinato-κ^2^<i>O</i>^1^,<i>O</i>^4^)copper(II) dihydrate
Ke, Xi-Jun; Li, Dong-Sheng; Zhao, Jun; He, Qiu-Fen; Li, Cai; Acta Crystallographica Section E 65 (2009) m527–; doi:10.1107/S1600536809013518

data_2221868
_publ_section_title
;Aqua(2,2'-bipyrimidine-\k^2^<i>N</i>,<i>N</i>')(succinato-\k^2^<i>O</i>^1^,<i>O</i>^4^)copper(II)
 dihydrate
;
_journal_coeditor_code           XU2509
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m527
_journal_paper_doi               10.1107/S1600536809013518
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C4 H4 O4) (C8 H6 N4) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C12 H12 Cu N4 O5, 2(H2 O)'
_chemical_formula_sum            'C12 H16 Cu N4 O7'
_chemical_formula_weight         391.83
_chemical_name_systematic
;
Aqua(2,2'-bipyrimidine-\k^2^<i>N</i>,<i>N</i>')(succinato-
\k^2^<i>O</i>^1^,<i>O</i>^4^)copper(II) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6905(8)
_cell_length_b                   18.9321(14)
_cell_length_c                   7.6105(6)
_cell_measurement_reflns_used    3225
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.91
_cell_volume                     1539.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7725
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.655
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2735
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0588P)^2^+1.4777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                2085
_reflns_number_total             2735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2509.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221868
_cod_database_fobs_code          2221868