<i>cis</i>-Diaquabis[(<i>E</i>)-4-(2-hydroxybenzylideneamino)benzoato-κ^2^<i>O</i>,<i>O</i>']cadmium(II): two-dimensional layers built from strong O—H···O hydrogen bonding in the coordination sphere
Yao, Shu-Qin; Zhu, Miao-Li; Lu, Li-Ping; Gao, Xiao-Li; Acta Crystallographica Section C 62 (2006) m183–m185; doi:10.1107/S0108270106009723

data_2015284
_publ_section_title
;<i>cis</i>-Diaquabis[(<i>E</i>)-4-(2-hydroxybenzylideneamino)benzoato-\k^2^<i>O</i>,<i>O</i>']cadmium(II):
 two-dimensional layers built from strong O---H&#x00B7;&#x00B7;&#x00B7;O
 hydrogen bonding in the coordination sphere
;
_journal_coeditor_code           AV3003
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m183
_journal_page_last               m185
_journal_paper_doi               10.1107/S0108270106009723
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C14 H10 N O3)2 (H2 O)2]'
_chemical_formula_moiety         'C28 H24 Cd N2 O8'
_chemical_formula_sum            'C28 H24 Cd N2 O8'
_chemical_formula_weight         628.89
_chemical_name_systematic
;
cis-Diaquabis[(E)-4-(2-hydroxybenzylideneamino)benzoato-\k^2^O,O']cadmium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 103.498(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.703(6)
_cell_length_b                   5.0970(8)
_cell_length_c                   12.2793(18)
_cell_measurement_reflns_used    1151
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.24
_cell_measurement_theta_min      3.09
_cell_volume                     2477.1(6)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5875
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.7226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.862
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0725P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                1817
_reflns_number_total             2152
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3003.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015284