Aqua(azido)(μ-azido)bis{2-[(2-dimethylaminoethylimino)methyl]-6-methoxyphenolato}dicopper(II) monohydrate
Yun-Peng Diao; Kun Li; Acta Crystallographica Section E 63 (2007) m2496–m2497; doi:10.1107/S1600536807043267

data_2215666
_publ_section_title
;Aqua(azido)(\m-azido)bis{2-[(2-dimethylaminoethylimino)methyl]-6-methoxyphenolato}dicopper(II)
 monohydrate
;
_journal_coeditor_code           SJ2351
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2496
_journal_page_last               m2497
_journal_paper_doi               10.1107/S1600536807043267
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C12 H17 N2 O2)2 (N3)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C24 H36 Cu2 N10 O5, H2 O'
_chemical_formula_sum            'C24 H38 Cu2 N10 O6'
_chemical_formula_weight         689.72
_chemical_name_systematic
;
Aqua(azido)(\m-azido)bis{2-[(2-dimethylaminoethylimino)methyl]-
6-methoxyphenolato}dicopper(II) monohydrate
;
_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                 105.821(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.232(3)
_cell_length_b                   13.540(2)
_cell_length_c                   13.997(3)
_cell_measurement_reflns_used    2127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.4
_cell_volume                     2959.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25203
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.6007
_exptl_absorpt_correction_T_min  0.5530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.528
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6982
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0820P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                4183
_reflns_number_total             6982
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2351.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215666
_cod_database_fobs_code          2215666