Dibromido[(1<i>R</i>,2<i>R</i>,<i>N</i>^1^<i>S</i>)-<i>N</i>-(pyridin-2-ylmethyl)cyclohexane-1,2-diamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']cadmium
Yin, Run-Ting; Cao, Zhe; Cheng, Lin; Acta Crystallographica Section E 67 (2011) m392–; doi:10.1107/S1600536811007033

data_2229615
_publ_section_title
;
 Dibromido[(1<i>R</i>,2<i>R</i>,<i>N</i>^1^<i>S</i>)-<i>N</i>-(pyridin-2-ylmethyl)cyclohexane-1,2-diamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']cadmium
;
_journal_coeditor_code           DN2658
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m392
_journal_paper_doi               10.1107/S1600536811007033
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd Br2 (C12 H19 N3)]'
_chemical_formula_moiety         'C12 H19 Br2 Cd N3'
_chemical_formula_sum            'C12 H19 Br2 Cd N3'
_chemical_formula_weight         477.52
_chemical_name_systematic
;
Dibromido[(1<i>R</i>,2<i>R</i>,<i>N</i>^1^<i>S</i>)-<i>N</i>-(pyridin-2-
ylmethyl)cyclohexane-1,2-diamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']cadmium
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7153(16)
_cell_length_b                   9.1978(17)
_cell_length_c                   19.759(4)
_cell_measurement_reflns_used    792
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.45
_cell_volume                     1583.9(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997)
and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9389
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    6.412
_exptl_absorpt_correction_T_max  0.6280
_exptl_absorpt_correction_T_min  0.5133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.475
_refine_ls_abs_structure_details 'Flack (1983), 1244 Friedel pairs'
_refine_ls_abs_structure_Flack   0.049(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0014P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                2348
_reflns_number_total             3048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2658.cif
_cod_data_source_block           I
_cod_database_code               2229615
_cod_database_fobs_code          2229615