Aqua(di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')(malonato-κ^2^<i>O</i>,<i>O</i>')copper(II) monohydrate
Youngme, Sujittra; Phatchimkun, Jaturong; Chaichit, Narongsak; Acta Crystallographica Section C 62 (2006) m602–m603; doi:10.1107/S0108270106042867

data_2015701
_publ_section_title
;Aqua(di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')(malonato-\k^2^<i>O</i>,<i>O</i>')copper(II)
 monohydrate
;
_journal_coeditor_code           SF3018
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m602
_journal_page_last               m603
_journal_paper_doi               10.1107/S0108270106042867
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C3 H2 O4) (C10 H8 N3) (H2 O)], H2 O'
_chemical_formula_moiety         'C13 H13 Cu N3 O5, H2 O'
_chemical_formula_sum            'C13 H15 Cu N3 O6'
_chemical_formula_weight         372.82
_chemical_name_systematic
;
Aqua(di-2-pyridylamine-\k^2^N,N')(malonato-\k^2^O,O')copper(II) monohydrate
;
_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           SHELXL-97
_cell_angle_alpha                87.8150(10)
_cell_angle_beta                 71.7000(10)
_cell_angle_gamma                74.8440(10)
_cell_formula_units_Z            2
_cell_length_a                   7.24090(10)
_cell_length_b                   9.6351(2)
_cell_length_c                   11.438000(10)
_cell_measurement_reflns_used    3443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      1.88
_cell_volume                     730.440(19)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Siemens SMART CCD area-detector
;
_diffrn_measurement_method       \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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5409
_diffrn_reflns_theta_full        30.44
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000a)'
_exptl_crystal_colour            Blue--green
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0652P)^2^+0.0267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                3443
_reflns_number_total             4432
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3018.cif
_cod_data_source_block           I
_cod_original_cell_volume        730.459(18)
_cod_database_code               2015701
_cod_database_fobs_code          2015701