Aqua[bis(2-pyridylmethyl)amine][chelidonato(1.5–)]copper(II) chelidonate(0.5–) monohydrate
Fainerman-Melnikova, Marina; Clegg, Jack K.; Codd, Rachel; Acta Crystallographica Section E 62 (2006) m3582–m3584; doi:10.1107/S1600536806050677

data_2211554
_publ_section_title
;
 Aqua[bis(2-pyridylmethyl)amine][chelidonato(1.5--)]copper(II)
 chelidonate(0.5--) monohydrate
;
_journal_coeditor_code           NG2166
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3582
_journal_page_last               m3584
_journal_paper_doi               10.1107/S1600536806050677
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu (C7 H2.5 O6) (C12 H13 N3) (H2 O)] (C7 H3.5 O6), H2 O'
_chemical_formula_moiety
'C19 H17.5 Cu1 N3 O7 0.5+, C14 H7 O12 0.5-, 2H2 O'
_chemical_formula_sum            'C26 H23 Cu N3 O14'
_chemical_formula_weight         665.03
_chemical_name_systematic
;
Aqua[bis(2-pyridylmethyl)amine][chelidonato(1.5-)]copper(II)
chelidonate(0.5-) 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                91.861(6)
_cell_angle_beta                 107.121(4)
_cell_angle_gamma                105.337(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0667(19)
_cell_length_b                   12.705(3)
_cell_length_c                   13.688(4)
_cell_measurement_reflns_used    3840
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      1.71
_cell_volume                     1283.6(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997),
WinGX-32 (Farrugia, 1999),
POV-Ray 3.5 (Cason, 2002) and
WebLab ViewerPro 3.7 (Molecular Simulations, 2000)
;
_computing_publication_material  'enCIFer 1.0 (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12779
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0.07
_diffrn_standards_number         72
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5981
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0463P)^2^+0.5834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                4603
_reflns_number_total             5981
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2166.cif
_cod_data_source_block           I
_cod_original_cell_volume        1283.7(6)
_cod_original_formula_sum        'C26 H23 Cu1 N3 O14'
_cod_database_code               2211554
_cod_database_fobs_code          2211554