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_2017960
_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          '[Cd2 Br4 (C8 H15 N2 O2)2 (N O2)2], 2H2 O'
_chemical_formula_moiety         'C16 H30 Br4 Cd2 N6 O8, 2(H2 O)'
_chemical_formula_sum            'C16 H34 Br4 Cd2 N6 O10'
_chemical_formula_weight         1014.94
_chemical_name_systematic
;
di-\m-bromido-bis[bromido(1-carboxymethyl-4-aza-1-azoniabicyclo[2.2.2]octane-
\k<i>N</i>^4^)(nitrito-\k^2^<i>O</i>,<i>O</i>')cadmium(II)] dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7790(18)
_cell_length_b                   13.374(3)
_cell_length_c                   13.113(3)
_cell_measurement_reflns_used    3824
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      2.4784
_cell_volume                     1506.0(6)
_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 28.3714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15299
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    6.774
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.096
_refine_ls_extinction_coef       0.0055(11)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3461
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0391P)^2^+10.3781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                2877
_reflns_number_total             3461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3272.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C8 H17 Br2 Cd N3 O5'
_cod_original_formula_weight         507.47
_cod_original_formula_units_Z            4
_cod_original_cell_volume        1505.9(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017960
_cod_database_fobs_code          2017960