Di-μ-nicotinamide-κ^2^<i>N</i>^1^:<i>O</i>;κ^2^<i>O</i>:<i>N</i>^1^-bis[aquabis(3-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium]
Bozkurt, Nihat; Dilek, Nefise; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 69 (2013) m389–m390; doi:10.1107/S1600536813015948

data_2238129
_publ_section_title
;
 Di-\m-nicotinamide-\k^2^<i>N</i>^1^:<i>O</i>;\k^2^<i>O</i>:<i>N</i>^1^-bis[aquabis(3-chlorobenzoato-\k^2^<i>O</i>,<i>O</i>')cadmium]
;
_journal_coeditor_code           BQ2387
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m389
_journal_page_last               m390
_journal_paper_doi               10.1107/S1600536813015948
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd2 (C7 H4 Cl O2)4 (C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C40 H32 Cd2 Cl4 N4 O12'
_chemical_formula_sum            'C40 H32 Cd2 Cl4 N4 O12'
_chemical_formula_weight         1127.32
_chemical_name_systematic
Di-\m-nicotinamide-\k^2^<i>N</i>^1^:<i>O</i>;\k^2^<i>O</i>:<i>N</i>^1^-bis[aquabis(3-chlorobenzoato-\k^2^<i>O</i>,<i>O</i>')cadmium]
_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                66.878(2)
_cell_angle_beta                 78.678(3)
_cell_angle_gamma                83.222(3)
_cell_formula_units_Z            1
_cell_length_a                   7.5835(2)
_cell_length_b                   12.3652(3)
_cell_length_c                   12.4893(3)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.74
_cell_volume                     1055.01(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2012)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2012)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2012)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD'
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18369
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4310
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0281P)^2^+0.3773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                4106
_reflns_number_total             4310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2387.cif
_cod_data_source_block           I
_cod_original_cell_volume        1055.02(5)
_cod_database_code               2238129
_cod_database_fobs_code          2238129