Bis[<i>N</i>-(3-aminopropyl)propane-1,3-diamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']cadmium nitrate perchlorate
Goudarziafshar, Hamid; Nikoorazm, Mohsen; Abbasityula, Yunes; Eigner, Václav; Dušek, Michal; Acta Crystallographica Section E 68 (2012) m273–m274; doi:10.1107/S1600536812004400

data_2234029
_publ_section_title
;
 Bis[<i>N</i>-(3-aminopropyl)propane-1,3-diamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']cadmium
 nitrate perchlorate
;
_journal_coeditor_code           WM2586
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m273
_journal_page_last               m274
_journal_paper_doi               10.1107/S1600536812004400
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C6 H17 N3)2] (N O3) (Cl O4)'
_chemical_formula_moiety         'C12 H34 Cd N6 2+, Cl O4 -, N O3 -'
_chemical_formula_sum            'C12 H34 Cd Cl N7 O7'
_chemical_formula_weight         536.3
_chemical_melting_point          210
_chemical_name_systematic
;
Bis[<i>N</i>-(3-aminopropyl)propane-1,3-diamine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']cadmium nitrate perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 97.717(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6030(5)
_cell_length_b                   11.9403(5)
_cell_length_c                   14.1977(5)
_cell_measurement_reflns_used    35544
_cell_measurement_temperature    119.8
_cell_measurement_theta_max      67.03
_cell_measurement_theta_min      3.14
_cell_volume                     2117.17(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      119.8
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.008
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53531
_diffrn_reflns_theta_full        67.13
_diffrn_reflns_theta_max         67.13
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    9.858
_exptl_absorpt_correction_T_max  0.286
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.206
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       281E1(15)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.50
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    232
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.0386
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                3680
_reflns_number_total             3778
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm2586.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H34 Cd1 Cl1 N7 O7'
_cod_database_code               2234029
_cod_database_fobs_code          2234029