Synthesis and crystal structure of 4-(2-ammonioethyl)morpholin-4-ium dichloridodiiodidocadmate/chloridotriiodidocadmate (0.90/0.10)
Mahbouli Rhouma, Najla; Rayes, Ali; Mezzadri, Francesco; Calestani, Gianluca; Loukil, Mohamed; Acta Crystallographica Section E 72 (2016) 1404–1407; doi:10.1107/S2056989016013967

data_2241841
_publ_section_title
;
 Synthesis and crystal structure of 4-(2-ammonioethyl)morpholin-4-ium
 dichloridodiiodidocadmate/chloridotriiodidocadmate (0.90/0.10)
;
_journal_coeditor_code           WM5315
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1404
_journal_page_last               1407
_journal_paper_doi               10.1107/S2056989016013967
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C6 H16 N2 O 2) [Cd Cl1.90 I2.10]'
_chemical_formula_moiety         'C6 H16 N2 O 2+, Cd Cl1.90 I2.10 2-'
_chemical_formula_sum            'C6 H16 Cd Cl1.9 I2.1 N2 O'
_chemical_formula_weight         578.68
_chemical_name_systematic
;
4-(2-Ammonioethyl)morpholin-4-ium
dichloridodiiodidocadmate/chloridotriiodidocadmate (0.90/0.10)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.788(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7773(14)
_cell_length_b                   13.870(3)
_cell_length_c                   16.104(3)
_cell_measurement_reflns_used    386
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      19.71
_cell_measurement_theta_min      8.45
_cell_volume                     1510.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and SCHAKAL (Keller, 1999)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.738
_diffrn_reflns_theta_min         1.940
_exptl_absorpt_coefficient_mu    6.056
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.545
_exptl_crystal_description       prism
_exptl_crystal_F_000             1063
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.820
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+2.0157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                2626
_reflns_number_total             2879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5315sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C6 H16 Cd Cl1.90 I2.10 N2 O'
_cod_database_code               2241841
_shelx_estimated_absorpt_t_min   0.213
_shelx_estimated_absorpt_t_max   0.377
_shelx_hkl_checksum              41811
_shelx_res_checksum              96169
_cod_database_fobs_code 2241841