Mononuclear and dinuclear bromide‒nitrite cadmium(II) complexes with related 1,4-diazabicyclo[2.2.2]octane ligands
Cai, Ying; Acta Crystallographica Section C 67 (2011) m13–m16; doi:10.1107/S010827011005167X

data_2017961
_publ_section_title
;
 Mononuclear and dinuclear bromide--nitrite cadmium(II) complexes with
 related 1,4-diazabicyclo[2.2.2]octane ligands
;
_journal_coeditor_code           SQ3272
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m13
_journal_page_last               m16
_journal_paper_doi               10.1107/S010827011005167X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd Br (C8 H14 N3) (N O2)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C8 H16 Br Cd N5 O5, H2 O'
_chemical_formula_sum            'C8 H18 Br Cd N5 O6'
_chemical_formula_weight         472.58
_chemical_name_systematic
;aquabromido(1-cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane-
\k<i>N</i>^4^)bis(nitrito-\k^2^<i>O</i>,<i>O</i>')cadmium(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.505(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.343(2)
_cell_length_b                   16.254(5)
_cell_length_c                   12.850(4)
_cell_measurement_reflns_used    4571
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      2.9774
_cell_volume                     1512.6(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.2714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16104
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    4.119
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.474
_refine_diff_density_min         -0.858
_refine_ls_extinction_coef       0.0055(11)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0736P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                3110
_reflns_number_total             3458
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3272.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017961
_cod_database_fobs_code          2017961