Aquabis(4-formylbenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)bis(isonicotinamide-κ<i>N</i>^1^)cadmium(II) monohydrate
Hökelek, Tuncer; Yılmaz, Filiz; Tercan, Barış; Gürgen, Ferdi; Necefoğlu, Hacali; Acta Crystallographica Section E 65 (2009) m1416–m1417; doi:10.1107/S1600536809042640

data_2224085
_publ_section_title
;Aquabis(4-formylbenzoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)bis(isonicotinamide-\k<i>N</i>^1^)cadmium(II)
 monohydrate
;
_journal_coeditor_code           XU2635
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1416
_journal_page_last               m1417
_journal_paper_doi               10.1107/S1600536809042640
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C8 H5 O3)2 (C6 H6 N2 O)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C28 H24 Cd N4 O9, H2 O'
_chemical_formula_sum            'C28 H26 Cd N4 O10'
_chemical_formula_weight         690.93
_chemical_name_systematic
;
Aquabis(4-formylbenzoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)bis(isonicotinamide-
\k<i>N</i>^1^)cadmium(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 93.2030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3357(3)
_cell_length_b                   19.0501(6)
_cell_length_c                   16.3743(5)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.43
_cell_volume                     2907.55(16)
_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)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26549
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7151
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+1.7245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                5904
_reflns_number_total             7151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2635.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224085
_cod_database_fobs_code          2224085