(2-Aminopyrimidine-κ<i>N</i>^1^)aqua(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N,O</i>^6^)copper(II): X-ray and DFT calculated structure
Yousefi, Zakieh; Eshtiagh-Hosseini, Hossein; Salimi, Alireza; Soleimannejad, Janet; Acta Crystallographica Section C 71 (2015) 386–393; doi:10.1107/S2053229615005331

data_2019933
_publ_section_title
;
 (2-Aminopyrimidine-\k<i>N</i>^1^)aqua(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N,O</i>^6^)copper(II):
 X-ray and DFT calculated structure
;
_journal_coeditor_code           FA3361
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              386
_journal_page_last               393
_journal_paper_doi               10.1107/S2053229615005331
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C7 H3 N2 O4) (C4 H5 N2) (H2 O)]'
_chemical_formula_moiety         'C11 H10 Cu N4 O5'
_chemical_formula_sum            'C11 H10 Cu N4 O5'
_chemical_formula_weight         341.77
_chemical_name_systematic
(2-Aminopyrimidine-\k<i>N</i>^1^)aqua(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II)
_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                80.980(4)
_cell_angle_beta                 87.261(4)
_cell_angle_gamma                64.488(5)
_cell_formula_units_Z            2
_cell_length_a                   7.4376(4)
_cell_length_b                   8.0321(4)
_cell_length_c                   11.4220(6)
_cell_measurement_reflns_used    4000
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.84
_cell_volume                     608.05(6)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8678
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0336P)^2^+0.2457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                2377
_reflns_number_total             2797
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3361sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        608.05(5)
_cod_database_code               2019933
_cod_database_fobs_code          2019933