<i>catena</i>-Poly[{di-μ-azido-bis[azido(<i>N</i>,<i>N</i>-diethylethane-1,2-diamine)copper(II)]} [[azido(<i>N</i>,<i>N</i>-diethylethane-1,2-diamine)copper(II)]-μ-azido]]
Yuan, Chun-Lan; Acta Crystallographica Section E 63 (2007) m3148–m3149; doi:10.1107/S1600536807061041

data_2216522
_publ_section_title
;<i>catena</i>-Poly[{di-\m-azido-bis[azido(<i>N</i>,<i>N</i>-diethylethane-1,2-diamine)copper(II)]}
 [[azido(<i>N</i>,<i>N</i>-diethylethane-1,2-diamine)copper(II)]-\m-azido]]
;
_journal_coeditor_code           HG2329
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3148
_journal_page_last               m3149
_journal_paper_doi               10.1107/S1600536807061041
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu2 (N3)4 (C6 H16 N2)2] [Cu (N3)2 (C6 H16 N2)]4'
_chemical_formula_moiety         'C12 H32 Cu2 N16, 4(C6 H16 Cu N8)'
_chemical_formula_sum            'C36 H96 Cu6 N48'
_chemical_formula_weight         1582.84
_chemical_name_systematic
;
catena-Poly[{di-\m-azido-bis[azido(N,N-diethylethane-1,2-diamine)copper(II)]}
[[azido(N,N-diethylethane-1,2-diamine)copper(II)]-\m-azido]]
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.478(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.722(2)
_cell_length_b                   13.2010(12)
_cell_length_c                   11.6488(10)
_cell_measurement_reflns_used    8536
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.3
_cell_volume                     3490.8(5)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28917
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  0.8357
_exptl_absorpt_correction_T_min  0.7676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0428P)^2^+0.7266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                6149
_reflns_number_total             7614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2329.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety     'C12 H32 Cu2 N16, C6 H16 Cu N8'
_cod_original_formula_iupac
'[Cu2 (N3)4 (C6 H16 N2)2] [Cu (N3)2 (C6 H16 N2)]'
_cod_original_formula_sum        'C18 H48 Cu3 N24'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     791.42
_cod_database_code               2216522
_cod_database_fobs_code          2216522