Bis[μ~2~-bis(salicylidene)propane-1,3-diaminato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':κ^2^<i>O</i>,<i>O</i>']bis(μ~2~-nitrato-κ<i>O</i>:κ<i>O</i>')tricopper(II)
Yun-Feng Feng; Hong-Yan Wu; Bao-Lin Zhu; Shu-Rong Wang; Wei-Ping Huang; Acta Crystallographica Section E 63 (2007) m1107–m1108; doi:10.1107/S1600536807012172

data_2212769
_publ_section_title
Bis[\m~2~-bis(salicylidene)propane-1,3-diaminato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':\k^2^<i>O</i>,<i>O</i>']bis(\m~2~-nitrato-\k<i>O</i>:\k<i>O</i>')tricopper(II)
_journal_coeditor_code           BH2077
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1107
_journal_page_last               m1108
_journal_paper_doi               10.1107/S1600536807012172
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu3 (C17 H16 N2 O2)2 (N O3)2]'
_chemical_formula_moiety         'C34 H32 Cu3 N6 O10'
_chemical_formula_sum            'C34 H32 Cu3 N6 O10'
_chemical_formula_weight         875.28
_chemical_name_systematic
;
Bis[\m~2~-bis(salicylidene)propane-1,3-diaminato-
\k^4^O,N,N',O':\k^2^O,O']bis(\m~2~-nitrato-\kO:\kO')tricopper(II)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.038(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.897(3)
_cell_length_b                   11.658(3)
_cell_length_c                   16.107(5)
_cell_measurement_reflns_used    4051
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     1639.7(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13271
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  0.9243
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.579
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0233P)^2^+4.2519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                2858
_reflns_number_total             3218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2077.cif
_cod_data_source_block           I
_cod_original_cell_volume        1639.7(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212769
_cod_database_fobs_code          2212769