Diaqua[<i>N</i>-(3-carboxy-2-hydroxybenzylidene)alaninato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>']copper(II) dihydrate
Zhao-Wen Yu; Yun-Ling Hao; Wu Zhang; Qing-Xia Cui; Acta Crystallographica Section E 62 (2006) m2786–m2788; doi:10.1107/S1600536806038931

data_2211084
_publ_section_title
;Diaqua[<i>N</i>-(3-carboxy-2-hydroxybenzylidene)alaninato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>']copper(II)
 dihydrate
;
_journal_coeditor_code           KJ2027
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2786
_journal_page_last               m2788
_journal_paper_doi               10.1107/S1600536806038931
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C11 H9 N O5) (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C11 H13 Cu N O7 , 2H2 O'
_chemical_formula_sum            'C11 H17 Cu N O9'
_chemical_formula_weight         370.80
_chemical_name_systematic
;
Diaqua[N-(3-carboxy-2-hydroxybenzylidene)alaninato-\k^3^O^2^,N,O']copper(II)
dihydrate
;
_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                81.1250(10)
_cell_angle_beta                 87.5330(10)
_cell_angle_gamma                87.0880(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2353(7)
_cell_length_b                   8.7889(9)
_cell_length_c                   11.8112(11)
_cell_measurement_reflns_used    1961
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.35
_cell_volume                     740.66(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4674
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.8506
_exptl_absorpt_correction_T_min  0.8041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3280
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.3567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                2777
_reflns_number_total             3280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2027.cif
_cod_data_source_block           I
_cod_database_code               2211084
_cod_database_fobs_code          2211084