Diazidobis(propane-1,3-diamine)copper(II)
Khan, Islam Ullah; Ejaz; Şahin, Onur; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) m434–m435; doi:10.1107/S1600536810010184

data_2225629
_publ_section_title
;
 Diazidobis(propane-1,3-diamine)copper(II)
;
_journal_coeditor_code           OM2325
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m434
_journal_page_last               m435
_journal_paper_doi               10.1107/S1600536810010184
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (N3)2 (C3 H10 N2)2]'
_chemical_formula_moiety         'C6 H20 Cu N10'
_chemical_formula_sum            'C6 H20 Cu N10'
_chemical_formula_weight         295.86
_chemical_name_systematic
;
Diazidobis(propane-1,3-diamine)copper(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
_cell_angle_alpha                93.296(3)
_cell_angle_beta                 98.306(3)
_cell_angle_gamma                119.453(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6869(4)
_cell_length_b                   6.7743(4)
_cell_length_c                   8.2445(8)
_cell_measurement_reflns_used    4650
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      3.49
_cell_volume                     318.19(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\f and \w'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5360
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             155
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1497
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.0082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                1467
_reflns_number_total             1497
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2325.cif
_cod_data_source_block           I
_cod_database_code               2225629
_cod_database_fobs_code          2225629