A supramolecular cadmium(II) complex: (1,10-phenanthroline)[tris(2-aminoethyl)amine]cadmium(II) dinitrate hydrate
Zhang, Hao; Cai, Jiwen; Yang, Guang; Xue, Gen-Qiang; Ji, Liang-Nian; Acta Crystallographica Section C 56 (2000) e562–e563; doi:10.1107/S0108270100016279

data_2011625
_publ_section_title
;
 A supramolecular cadmium(II) complex:
 (1,10-phenanthroline)[tris(2-aminoethyl)amine]cadmium(II) dinitrate
 hydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e562
_journal_page_last               e563
_journal_paper_doi               10.1107/S0108270100016279
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cd (C6 H18 N4) (C12 H8 N2)] (N O3)2, H2 O1'
_chemical_formula_moiety         'C18 H26 Cd1 N6 2+, 2N O3 1-, H2 O1'
_chemical_formula_sum            'C18 H28 Cd N8 O7'
_chemical_formula_weight         580.88
_chemical_name_common            '[Cd(phen)(tren)](NO~3~)~2~(H~2~O)'
_chemical_name_systematic
;
(1,10-phenanthroline)[tris(2-aminoethyl)amine]cadmium(II) dinitrate hydrate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.385(2)
_cell_length_b                   9.951(2)
_cell_length_c                   20.745(4)
_cell_measurement_reflns_used    4451
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      1.79
_cell_volume                     2347.6(8)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0201
_diffrn_reflns_av_sigmaI/netI    .0182
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12068
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .986
_exptl_absorpt_correction_T_max  .934
_exptl_absorpt_correction_T_min  .820
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .07
_refine_diff_density_max         .769
_refine_diff_density_min         -.612
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          .035
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.9055P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .087
_reflns_number_gt                3857
_reflns_number_total             4451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0409.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H28 Cd1 N8 O7'
_cod_database_code               2011625
_cod_database_fobs_code          2011625