Dibromido{2-(morpholin-4-yl)-<i>N</i>-[1-(2-pyridyl)ethylidene]ethanamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}cadmium
Suleiman Gwaram, Nura; Khaledi, Hamid; Mohd Ali, Hapipah; Acta Crystallographica Section E 67 (2011) m347–; doi:10.1107/S160053681100554X

data_2229318
_publ_section_title
;
 Dibromido{2-(morpholin-4-yl)-<i>N</i>-[1-(2-pyridyl)ethylidene]ethanamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}cadmium
;
_journal_coeditor_code           BG2390
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m347
_journal_paper_doi               10.1107/S160053681100554X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd Br2 (C13 H19 N3 O)]'
_chemical_formula_moiety         'C13 H19 Br2 Cd N3 O'
_chemical_formula_sum            'C13 H19 Br2 Cd N3 O'
_chemical_formula_weight         505.53
_chemical_name_systematic
;
Dibromido{2-(morpholin-4-yl)-<i>N</i>-[1-(2-pyridyl)ethylidene]ethanamine-
\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                   9.1906(8)
_cell_length_b                   12.2604(10)
_cell_length_c                   14.7499(12)
_cell_measurement_reflns_used    5963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.74
_cell_measurement_theta_min      2.61
_cell_volume                     1662.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20236
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    6.121
_exptl_absorpt_correction_T_max  0.3893
_exptl_absorpt_correction_T_min  0.2372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.538
_refine_ls_abs_structure_details 'Flack (1983), 1556 Friedel pairs'
_refine_ls_abs_structure_Flack   0.023(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0060P)^2^+1.6071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                3445
_reflns_number_total             3642
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2390.cif
_cod_data_source_block           I
_cod_database_code               2229318
_cod_database_fobs_code          2229318