Bis(μ-3-hydroxybenzoato)-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^;κ^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^1'^-bis[(3-hydroxybenzoato-κ^2^<i>O</i>,<i>O</i>')(isonicotinamide-κ<i>N</i>^1^)cadmium] tetrahydrate
Zaman, Ibrahim Göker; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 68 (2012) m198–m199; doi:10.1107/S160053681200219X

data_2233636
_publ_section_title
;
 Bis(\m-3-hydroxybenzoato)-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^;\k^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^1'^-bis[(3-hydroxybenzoato-\k^2^<i>O</i>,<i>O</i>')(isonicotinamide-\k<i>N</i>^1^)cadmium]
 tetrahydrate
;
_journal_coeditor_code           SU2364
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m198
_journal_page_last               m199
_journal_paper_doi               10.1107/S160053681200219X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd2 (C7 H5 O3)4 (C6 H6 N2 O)2], 4H2 O'
_chemical_formula_moiety         'C52 H44 Cd2 N8 O16, 4(H2 O)'
_chemical_formula_sum            'C52 H52 Cd2 N8 O20'
_chemical_formula_weight         1333.82
_chemical_name_systematic
;
Bis(\m-3-hydroxybenzoato)-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^;
\k^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^1'^-bis[(3-hydroxybenzoato-
\k^2^<i>O</i>,<i>O</i>')(isonicotinamide-\k<i>N</i>^1^)cadmium]
tetrahydrate
;
_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                94.032(2)
_cell_angle_beta                 97.762(2)
_cell_angle_gamma                109.190(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1131(3)
_cell_length_b                   11.5757(4)
_cell_length_c                   13.6810(4)
_cell_measurement_reflns_used    9327
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.40
_cell_volume                     1340.35(8)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20433
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.384
_refine_ls_extinction_coef       0.0220(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0169
_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^)+(0.0176P)^2^+0.8878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                4689
_reflns_number_total             4842
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2364.cif
_cod_data_source_block           I
_cod_database_code               2233636
_cod_database_fobs_code          2233636