<i>cis</i>-Diaqua[(<i>E</i>)-2-(2-oxidobenzylideneamino-κ^2^<i>N</i>,<i>O</i>)benzoato-κ<i>O</i>]copper(II): tubes built from O—H···O hydrogen-bonding, π–π and C—H···π interactions
Lu, Li-Ping; Yao, Shu-Qin; Zhu, Miao-Li; Acta Crystallographica Section C 62 (2006) m220–m222; doi:10.1107/S0108270106013242

data_2015305
_publ_section_title
;<i>cis</i>-Diaqua[(<i>E</i>)-2-(2-oxidobenzylideneamino-\k^2^<i>N</i>,<i>O</i>)benzoato-\k<i>O</i>]copper(II):
 tubes built from O---H&#x00B7;&#x00B7;&#x00B7;O hydrogen-bonding, \p--\p and
 C---H&#x00B7;&#x00B7;&#x00B7;\p interactions
;
_journal_coeditor_code           GD3011
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m220
_journal_page_last               m222
_journal_paper_doi               10.1107/S0108270106013242
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C14 H9 N O3) (H2 O)2]'
_chemical_formula_moiety         'C14 H13 Cu N O5'
_chemical_formula_sum            'C14 H13 Cu N O5'
_chemical_formula_weight         338.81
_chemical_name_systematic
;
cis-Diaqua[(E)-2-(2-oxidobenzylideneamino-\kO)benzoato-\kO']copper(II)
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   46.263(2)
_cell_length_b                   46.263(2)
_cell_length_c                   7.2030(7)
_cell_measurement_reflns_used    1391
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.97
_cell_measurement_theta_min      2.33
_cell_volume                     13350.9(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5220
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.7153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             6228
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0716
_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^)+(0.0697P)^2^+7.9408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                3659
_reflns_number_total             5220
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3011.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2015305
_cod_database_fobs_code          2015305