<i>catena</i>-Poly[[[(2,2'-bipyridylamine-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ~2~-<small>L</small>-aspartate-κ^3^<i>O</i>,<i>N</i>:<i>O</i>'] monohydrate]
Okabe, Nobuo; Mototsuji, Mari; Yodoshi, Masahiro; Acta Crystallographica Section E 63 (2007) m2518–m2519; doi:10.1107/S1600536807043905

data_2215507
_publ_section_title
;<i>catena</i>-Poly[[[(2,2'-bipyridylamine-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m~2~-<small>L</small>-aspartate-\k^3^<i>O</i>,<i>N</i>:<i>O</i>']
 monohydrate]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2518
_journal_page_last               m2519
_journal_paper_doi               10.1107/S1600536807043905
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C4 H5 O4 N) (C10 H9 N3)], H2 O'
_chemical_formula_moiety         'C14 H14 Cu N4 O4, H2 O '
_chemical_formula_sum            'C14 H16 Cu N4 O5'
_chemical_formula_weight         383.86
_chemical_name_systematic
;
catena-Poly[[[(2,2'-bipyridylamine-\k^2^N,N')copper(II)]-
\m~2~-L-aspartate-\k^3^O,N:O'] monohydrate]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.018(5)
_cell_length_b                   10.364(8)
_cell_length_c                   20.72(2)
_cell_measurement_reflns_used    11236
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1507(2)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2005) and
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9902
_diffrn_measured_fraction_theta_max 0.9902
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13783
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             788.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.90
_refine_ls_abs_structure_details 'Flack (1983), 1416 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3469
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0362P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                2022
_reflns_number_total             3469
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            hb2533.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H16 Cu N4 O5 '
_cod_database_code               2215507