A redetermination of (<i>N^9^</i>-adenine-κ<i>N</i>)aqua[glycylglycinato(2{-})-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]copper(II)
Brandi-Blanco, María Pilar; Dumet-Fernandes, Bruno; González-Pérez, Josefa María; Choquesillo-Lazarte, Duane; Acta Crystallographica Section E 63 (2007) m1598–m1598; doi:10.1107/S1600536807021605

data_2213881
_publ_section_title
;A redetermination of
 (<i>N^9^</i>-adenine-\k<i>N</i>)aqua[glycylglycinato(2{-})-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]copper(II)
;
_journal_coeditor_code           LH2382
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1598
_journal_page_last               m1598
_journal_paper_doi               10.1107/S1600536807021605
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C4 H6 N2 O3) (C5 H5 N5) (H2 O)]'
_chemical_formula_moiety         'C9 H13 Cu N7 O4'
_chemical_formula_sum            'C9 H13 Cu N7 O4'
_chemical_formula_weight         346.80
_chemical_name_systematic
;
(<i>N</i><i>^9^</i>-adenine-\k<i>N</i>)aqua[glycylglycinato(2-)-\
\k^3^N,N',O]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           SHELXL-97
_cell_angle_alpha                93.213(7)
_cell_angle_beta                 94.640(6)
_cell_angle_gamma                94.614(7)
_cell_formula_units_Z            2
_cell_length_a                   6.919(3)
_cell_length_b                   7.617(3)
_cell_length_c                   12.060(5)
_cell_measurement_reflns_used    806
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.69
_cell_volume                     630.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6720
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  0.8718
_exptl_absorpt_correction_T_min  0.5937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.987
_refine_diff_density_min         -1.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                1816
_reflns_number_total             2566
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2382.cif
_cod_data_source_block           I
_cod_database_code               2213881
_cod_database_fobs_code          2213881