Diaquabis(4,4'-bipyridine <i>N,N</i>'-dioxide-κ<i>O</i>)bis(dicyanamido)cadmium(II)
Xu, Yanqing; Yuan, Daqiang; Xu, Ying; Bi, Wenhua; Zhou, Youfu; Hong, Maochun; Acta Crystallographica Section E 60 (2004) m713–m714; doi:10.1107/S1600536804010281

data_2203699
_publ_section_title
;
 Diaquabis(4,4'-bipyridine
 <i>N,N</i>'-dioxide-\k<i>O</i>)bis(dicyanamido)cadmium(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m713
_journal_page_last               m714
_journal_paper_doi               10.1107/S1600536804010281
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd (C2 N3)2 (C10 H8 N2 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C24 H20 Cd N10 O6'
_chemical_formula_sum            'C24 H20 Cd N10 O6'
_chemical_formula_weight         656.90
_chemical_name_systematic
;
Diaquabis(4,4'-bipyridine N,N'-dioxide-\kO)bis(dicyanamido)cadmium(II)
;
_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                70.8680(10)
_cell_angle_beta                 79.068(2)
_cell_angle_gamma                73.184(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2040(9)
_cell_length_b                   8.8500(10)
_cell_length_c                   9.6670(10)
_cell_measurement_reflns_used    2950
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.24
_cell_volume                     631.25(12)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3235
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  .860
_exptl_absorpt_correction_T_min  .766
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             330
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.426
_refine_ls_extinction_coef       0.0090(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0209P)^2^+1.282P] where P=  (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                2100
_reflns_number_total             2180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6100.cif
_cod_data_source_block           I
_cod_database_code               2203699
_cod_database_fobs_code          2203699