Aqua{μ-<i>N</i>-[3-(dimethylamino)propyl]-<i>N</i>'-(2-oxidophenyl)oxamidato(3{-})}(1,10-phenanthroline)dicopper(II) nitrate
Gao, Zhongjun; Wang, Yanbao; Acta Crystallographica Section E 66 (2010) m1249–m1250; doi:10.1107/S1600536810035919

data_2227734
_publ_section_title
;
 Aqua{\m-<i>N</i>-[3-(dimethylamino)propyl]-<i>N</i>'-(2-oxidophenyl)oxamidato(3{-})}(1,10-phenanthroline)dicopper(II)
 nitrate
;
_journal_coeditor_code           JJ2053
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1249
_journal_page_last               m1250
_journal_paper_doi               10.1107/S1600536810035919
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C13 H16 N3 O3) (C12 H8 N2) (H2 O)] N O3'
_chemical_formula_moiety         'C25 H26 Cu2 N5 O4 +, N O3 -'
_chemical_formula_sum            'C25 H26 Cu2 N6 O7'
_chemical_formula_weight         649.60
_chemical_name_systematic
;
Aqua{\m-<i>N</i>-[3-(dimethylamino)propyl]-<i>N</i>'-(2-
oxidophenyl)oxamidato(3-)}(1,10-phenanthroline)dicopper(II) nitrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.88(3)
_cell_angle_beta                 82.28(3)
_cell_angle_gamma                78.24(3)
_cell_formula_units_Z            2
_cell_length_a                   10.543(2)
_cell_length_b                   11.070(2)
_cell_length_c                   11.404(2)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.096
_cell_measurement_theta_min      2.462
_cell_volume                     1290.8(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12596
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.5075
_exptl_absorpt_correction_T_min  0.4484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5984
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.4001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                4281
_reflns_number_total             5984
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2053.cif
_cod_data_source_block           I
_cod_original_cell_volume        1290.7(4)
_cod_database_code               2227734
_cod_database_fobs_code          2227734