Aqua[<i>N</i>-(2,5-dihydroxybenzyl)iminodiacetato]copper(II)
Zhang, Xiu-Qing; Huang, Fu-Ping; Bian, He-Dong; Yu, Qing; Liang, Hong; Acta Crystallographica Section E 65 (2009) m1393–; doi:10.1107/S1600536809042238

data_2224106
_publ_section_title
;
 Aqua[<i>N</i>-(2,5-dihydroxybenzyl)iminodiacetato]copper(II)
;
_journal_coeditor_code           ZS2013
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1393
_journal_paper_doi               10.1107/S1600536809042238
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C11 H11 N O6) (H2 O)]'
_chemical_formula_moiety         'C11 H13 Cu N O7'
_chemical_formula_sum            'C11 H13 Cu N O7'
_chemical_formula_weight         334.76
_chemical_name_systematic
;
Aqua[<i>N</i>-(2,5-dihydroxybenzyl)iminodiacetato]copper(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0461(16)
_cell_length_b                   9.7919(12)
_cell_length_c                   19.374(2)
_cell_measurement_reflns_used    6907
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.6
_cell_volume                     2475.0(5)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku/MSC, 2005)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku/MSC, 2005)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku/MSC, 2005)'
_computing_molecular_graphics    '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>CrystalStructure</i> (Rigaku/MSC, 2005)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17710
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  0.8132
_exptl_absorpt_correction_T_min  0.6931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0451P)^2^+0.7209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                2662
_reflns_number_total             2929
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2013.cif
_cod_data_source_block           I
_cod_original_cell_volume        2474.9(5)
_cod_database_code               2224106
_cod_database_fobs_code          2224106