[μ-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-pyridylmethyl)butane-1,4-diamine]bis[dinitratocadmium(II)]
Bartholomä, Mark; Cheung, Hoi; Zubieta, Jon; Acta Crystallographica Section E 66 (2010) m1197–; doi:10.1107/S1600536810034549

data_2227763
_publ_section_title
;
 [\m-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-pyridylmethyl)butane-1,4-diamine]bis[dinitratocadmium(II)]
;
_journal_coeditor_code           LH5105
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1197
_journal_paper_doi               10.1107/S1600536810034549
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd2 (N O3)4 (C28 H32 N6)]'
_chemical_formula_moiety         'C28 H32 Cd2 N10 O12'
_chemical_formula_sum            'C28 H32 Cd2 N10 O12'
_chemical_formula_weight         925.44
_chemical_name_systematic
'[\m-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-pyridylmethyl)butane-1,4-diamine]bis[dinitratocadmium(II)]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.488(2)
_cell_angle_beta                 96.767(2)
_cell_angle_gamma                104.631(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0548(8)
_cell_length_b                   8.7010(8)
_cell_length_c                   13.2566(13)
_cell_measurement_reflns_used    5752
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.54
_cell_volume                     838.30(14)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8382
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.8999
_exptl_absorpt_correction_T_min  0.5642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0286P)^2^+0.8284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                3912
_reflns_number_total             4043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5105.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value by moving the
 opening angle bracket symbol '<' to the correct position after consulting
 the original publication.

 Antanas Vaitkus,
 2018-10-12
;
_cod_database_code               2227763
_cod_database_fobs_code          2227763