Bis{μ-2-[1-(2-Pyridylmethylimino)ethyl]phenolato}bis[azidocopper(II)]
Zhang, Jun; Chen, Xiao-Dan; Zhang, Huai-Hong; Sun, Bai-Wang; Acta Crystallographica Section E 65 (2009) m1136–; doi:10.1107/S1600536809030475

data_2222956
_publ_section_title
;
 Bis{\m-2-[1-(2-Pyridylmethylimino)ethyl]phenolato}bis[azidocopper(II)]
;
_journal_coeditor_code           AT2842
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1136
_journal_paper_doi               10.1107/S1600536809030475
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C14 H13 N2 O)2 (N3)2]'
_chemical_formula_moiety         'C28 H26 Cu2 N10 O2'
_chemical_formula_sum            'C28 H26 Cu2 N10 O2'
_chemical_formula_weight         661.67
_chemical_name_systematic
;
Bis{\m-2-[1-(2-Pyridylmethylimino)ethyl]phenolato}bis[azidocopper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.2510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1066(12)
_cell_length_b                   8.0545(10)
_cell_length_c                   16.7027(18)
_cell_measurement_reflns_used    13380
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.01
_cell_volume                     1351.6(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       'Thin-slice \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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6641
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  0.8678
_exptl_absorpt_correction_T_min  0.7374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0192P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                1720
_reflns_number_total             2379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2842.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222956
_cod_database_fobs_code          2222956