Aquabis(isonicotinamide-κ<i>N</i>^1^)bis(4-methylbenzoato)-κ<i>O</i>;κ^2^<i>O</i>,<i>O</i>'-cadmium(II) monohydrate
Necefoğlu, Hacali; Çimen, Efdal; Tercan, Barış; Süzen, Yasemin; Hökelek, Tuncer; Acta Crystallographica Section E 66 (2010) m392–m393; doi:10.1107/S1600536810008366

data_2225719
_publ_section_title
;
 Aquabis(isonicotinamide-\k<i>N</i>^1^)bis(4-methylbenzoato)-\k<i>O</i>;\k^2^<i>O</i>,<i>O</i>'-cadmium(II)
 monohydrate
;
_journal_coeditor_code           XU2732
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m392
_journal_page_last               m393
_journal_paper_doi               10.1107/S1600536810008366
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C8 H7 O2)2 (C6 H6 N2 O)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C28 H28 Cd N4 O7, H2 O'
_chemical_formula_sum            'C28 H30 Cd N4 O8'
_chemical_formula_weight         662.97
_chemical_name_systematic
;
Aquabis(isonicotinamide-\k<i>N</i>^1^)bis(4-methylbenzoato)-
\k<i>O</i>;\k^2^<i>O</i>,<i>O</i>'-cadmium(II) monohydrate
;
_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           SHELXL-97
_cell_angle_alpha                78.278(3)
_cell_angle_beta                 69.776(2)
_cell_angle_gamma                71.746(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5032(2)
_cell_length_b                   12.3543(3)
_cell_length_c                   13.6134(3)
_cell_measurement_reflns_used    8576
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.40
_cell_volume                     1416.18(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Bruker Kappa APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25922
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.8811
_exptl_absorpt_correction_T_min  0.8191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0175P)^2^+1.1925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                6962
_reflns_number_total             7154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2732.cif
_cod_data_source_block           I
_cod_database_code               2225719
_cod_database_fobs_code          2225719