Cation-Dependent Nuclearity of the Copper-Azido Moiety: Synthesis, Structure, and Magnetic Study
Sandip Saha; Subratanath Koner; Jean-Pierre Tuchagues; Athanassios K. Boudalis; Ken-Ichi Okamoto; Surajit Banerjee; Dasarath Mal; Inorganic Chemistry 44 (2005) 6379–6385; doi:10.1021/ic050117u

data_4309475
_publ_section_title
;
Cation-Dependent Nuclearity of the Copper-Azido Moiety: Synthesis,
Structure, and Magnetic Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6379
_journal_page_last               6385
_journal_paper_doi               10.1021/ic050117u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C32 H72 Cu2 N20'
_chemical_formula_weight         864.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.01(4)
_cell_angle_beta                 93.91(5)
_cell_angle_gamma                113.28(5)
_cell_formula_units_Z            1
_cell_length_a                   10.671(9)
_cell_length_b                   12.239(9)
_cell_length_c                   10.591(5)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      11.1
_cell_volume                     1160.3(16)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  RigakuAFC7S
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            5686
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_standards_decay_%        4.16
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.83
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5326
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          1.0481
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0)+2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1885
_refine_special_details
;
Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted 
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are 
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor(gt).
;
_reflns_number_gt                1664
_reflns_number_total             5326
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic050117usi20050125_040712_2.cif
_cod_data_source_block           Koner-S1
_cod_original_cell_volume        1160(1)
_cod_database_code               4309475