Di-μ~4~-succinato-tetrakis[aquaphenanthrolinecopper(II)] tetranitrate tetrahydrate
Kitiphaisalnont, Panana; Siripaisarnpipat, Sutatip; Chaichit, Narongsak; Acta Crystallographica Section E 65 (2009) m1284–; doi:10.1107/S1600536809039580

data_2223762
_publ_section_title
;
 Di-\m~4~-succinato-tetrakis[aquaphenanthrolinecopper(II)] tetranitrate
 tetrahydrate
;
_journal_coeditor_code           HB5112
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1284
_journal_paper_doi               10.1107/S1600536809039580
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu4 (C4 H4 O4)2 (C12 H8 N2)4 (H2 O)4] (N O3)4, 4H2 O'
_chemical_formula_moiety         'C56 H48 Cu4 N8 O12 4+, 4(N O3 -), 4(H2 O)'
_chemical_formula_sum            'C56 H56 Cu4 N12 O28'
_chemical_formula_weight         1599.29
_chemical_name_systematic
;
Di-\m~4~-succinato-tetrakis[aquaphenanthrolinecopper(II)]
tetranitrate tetrahydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.0310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.91800(10)
_cell_length_b                   34.1090(2)
_cell_length_c                   10.3620(2)
_cell_measurement_reflns_used    23295
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      61.08
_cell_volume                     3134.51(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23089
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.879
_refine_diff_density_min         -1.593
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8980
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0644
_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^)+(0.1023P)^2^+8.0138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                7772
_reflns_number_total             8980
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5112.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223762
_cod_database_fobs_code          2223762