Crystal structure of <i>trans</i>-diaquabis(4-cyanobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)cadmium
Akduran, Nurcan; Sertçelik, Mustafa; Aydoğdu, Ömer; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 72 (2016) 1827–1829; doi:10.1107/S2056989016018247

data_2241957
_publ_section_title
;
 Crystal structure of
 <i>trans</i>-diaquabis(4-cyanobenzoato-\k<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>)cadmium
;
_journal_coeditor_code           WM5339
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1827
_journal_page_last               1829
_journal_paper_doi               10.1107/S2056989016018247
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd (C10 H14 N2 O)2 (C8 H4 N O2)2 (H2 O)2]'
_chemical_formula_moiety         'C36 H40 Cd N6 O8'
_chemical_formula_sum            'C36 H40 Cd N6 O8'
_chemical_formula_weight         797.16
_chemical_name_systematic
<i>trans</i>-Diaquabis(4-cyanobenzoato-\k<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</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                86.198(3)
_cell_angle_beta                 76.249(4)
_cell_angle_gamma                74.730(3)
_cell_formula_units_Z            1
_cell_length_a                   7.5125(2)
_cell_length_b                   8.6671(3)
_cell_length_c                   15.3079(5)
_cell_measurement_reflns_used    9549
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      3.27
_cell_volume                     933.97(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46611
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.424
_refine_diff_density_min         -1.024
_refine_ls_extinction_coef       0.063(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0332P)^2^+0.4012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                4538
_reflns_number_total             4638
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5339sup1.cif
_cod_data_source_block           I
_cod_database_code               2241957
_cod_database_fobs_code          2241957