μ-Succinato-bis[aqua(2,2':6',2''-terpyridine)copper(II)] dinitrate dihydrate
Mei, Chongzhen; Lei, Qingduo; Zhang, Peng; Acta Crystallographica Section E 66 (2010) m346–m347; doi:10.1107/S1600536810006811

data_2225306
_publ_section_title
;
 \m-Succinato-bis[aqua(2,2':6',2''-terpyridine)copper(II)] dinitrate
 dihydrate
;
_journal_coeditor_code           KJ2141
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m346
_journal_page_last               m347
_journal_paper_doi               10.1107/S1600536810006811
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu2 (C4 H4 O4) (C15 H11 N3)2 (H2 O)2] (N O3)2, 2H2 O'
_chemical_formula_moiety         'C34 H30 Cu2 N6 O6 2+, 2(N O3 -), 2(H2 O)'
_chemical_formula_sum            'C34 H34 Cu2 N8 O14'
_chemical_formula_weight         905.77
_chemical_name_systematic
;
\m-Succinato-bis[aqua(2,2':6',2''-terpyridine)copper(II)] dinitrate dihydrate
;
_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                70.196(9)
_cell_angle_beta                 83.512(9)
_cell_angle_gamma                83.836(10)
_cell_formula_units_Z            1
_cell_length_a                   7.397(4)
_cell_length_b                   10.650(5)
_cell_length_c                   12.574(6)
_cell_measurement_reflns_used    4421
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.955
_cell_measurement_theta_min      3.3035
_cell_volume                     923.5(8)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0955
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4998
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.7241
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.671
_refine_ls_extinction_coef       0.086(7)
_refine_ls_extinction_expression
F~c~^*^=kF~c~[1+0.001xF~c~^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F~o~^2^)+(0.1057P)^2^+0.3200P] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                2951
_reflns_number_total             3211
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kj2141.cif
_cod_data_source_block           I
_cod_database_code               2225306
_cod_database_fobs_code          2225306