Crystal structures of the complexes containing macrocyclic cations [M(cyclam)]2+ (M = Ni, Zn) and tetraiodidocadmate(2–) anion
Andriichuk, Irina L.; Shova, Sergiu; Lampeka, Yaroslaw D.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023007004

data_2022842
_publ_section_title
;
 Crystal structures of the complexes containing macrocyclic cations
 [M(cyclam)]2+ (M = Ni, Zn) and tetraiodidocadmate(2--) anion
;
_journal_coeditor_code           EX2074
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023007004
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Ni (C10 H24 N4)] [Cd I4]'
_chemical_formula_moiety         'C10 H24 N4 Ni 2+, Cd I4 2-'
_chemical_formula_sum            'C10 H24 Cd I4 N4 Ni'
_chemical_formula_weight         879.04
_chemical_name_systematic
;
(1,4,8,11-Tetraazacyclotetradecane-\k^4^<i>N</i>)nickel(II)
tetraiodidocadmate(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4317(3)
_cell_length_b                   17.2945(3)
_cell_length_c                   7.98733(15)
_cell_measurement_reflns_used    5956
_cell_measurement_temperature    199.95(10)
_cell_measurement_theta_max      28.7630
_cell_measurement_theta_min      2.3480
_cell_volume                     2131.69(7)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT </i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      199.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.355
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    2.739
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.574
_refine_diff_density_min         -1.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+2.5375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                2204
_reflns_number_total             2644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2074sup1.cif
_cod_data_source_block           I
_cod_database_code               2022842
_shelx_estimated_absorpt_t_min   0.514
_shelx_estimated_absorpt_t_max   0.803
_shelx_hkl_checksum              35881
_shelx_res_checksum              61322
_cod_database_fobs_code 2022842