Diaquabis(2-hydroxybenzoato-κ<i>O</i>^1^)bis(nicotinamide-κ<i>N</i>^1^)cadmium‒diaquabis(2-hydroxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(nicotinamide-κ<i>N</i>)cadmium‒water (1/2/4)
Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 69 (2013) m191–m192; doi:10.1107/S1600536813006168

data_2237734
_publ_section_title
;
 Diaquabis(2-hydroxybenzoato-\k<i>O</i>^1^)bis(nicotinamide-\k<i>N</i>^1^)cadmium--diaquabis(2-hydroxybenzoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)(nicotinamide-\k<i>N</i>)cadmium--water
 (1/2/4)
;
_journal_coeditor_code           XU5682
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m191
_journal_page_last               m192
_journal_paper_doi               10.1107/S1600536813006168
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
;
[Cd (C7 H5 O3)2 (C6 H6 N O)2 (H2 O)2], 2[Cd (C7 H5 O3)2 (C6 H6 N O)
(H2 O)2], 4H2 O
;
_chemical_formula_moiety
'C26 H26 Cd N4 O10, 2(C20 H20 Cd N2 O9), 4(H2 O)'
_chemical_formula_sum            'C66 H74 Cd3 N8 O32'
_chemical_formula_weight         1828.56
_chemical_name_systematic
'Diaquabis(2-hydroxybenzoato-\k<i>O</i>^1^)bis(nicotinamide-\k<i>N</i>^1^)cadmium--diaquabis(2-hydroxybenzoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)(nicotinamide-\k<i>N</i>)cadmium--water (1/2/4)'
_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                71.226(3)
_cell_angle_beta                 71.364(3)
_cell_angle_gamma                69.221(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3446(2)
_cell_length_b                   13.5779(3)
_cell_length_c                   14.6586(3)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.33
_cell_volume                     1772.85(7)
_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, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) 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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31862
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8814
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+1.5957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                8335
_reflns_number_total             8814
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5682.cif
_cod_data_source_block           I
_cod_database_code               2237734
_cod_database_fobs_code          2237734