Tris(ethylenediamine-κ^2^<i>N,N</i>')cadmium(II) dinitrate
Timothy J. Prior; Acta Crystallographica Section E 62 (2006) m352–m354; doi:10.1107/S1600536806002170

data_2207982
_publ_section_title
;
 Tris(ethylenediamine-\k^2^<i>N,N</i>')cadmium(II) dinitrate
;
_journal_coeditor_code           BT6805
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m352
_journal_page_last               m354
_journal_paper_doi               10.1107/S1600536806002170
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C2 H8 N2)3] (N O3)2'
_chemical_formula_moiety         'C6 H24 Cd N6 2+, 2N O3 -'
_chemical_formula_sum            'C6 H24 Cd N8 O6'
_chemical_formula_weight         416.73
_chemical_name_common
;
Tris(ethylenediamine) cadmium nitrate
;
_chemical_name_systematic
;
Tris(ethylenediamine-\k^2^N,N')cadmium(II) dinitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_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                 90.2460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2574(12)
_cell_length_b                   11.0441(8)
_cell_length_c                   19.155(2)
_cell_measurement_reflns_used    2733
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      2.94
_cell_volume                     3227.7(5)
_computing_cell_refinement       APEXII
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        APEXII
_computing_molecular_graphics    'WinGX (Version 1.64; Farrugia, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frame'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS, Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67110
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       23
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20814
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5813
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0288P)^2^+0.6151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                4525
_reflns_number_total             5813
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6805.cif
_cod_data_source_block           I
_cod_original_cell_volume        3227.6(5)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2207982
_cod_database_fobs_code          2207982