The new three-dimensional supramolecule bis{μ-2-[(4-hydroxybenzoyl)hydrazonomethyl]phenolato}bis[aquacopper(II)] dinitrate
Yin, Hua; Acta Crystallographica Section C 64 (2008) m324–m326; doi:10.1107/S0108270108026401

data_2016816
_publ_section_title
;
 The new three-dimensional supramolecule
 bis{\m-2-[(4-hydroxybenzoyl)hydrazonomethyl]phenolato}bis[aquacopper(II)]
 dinitrate
;
_journal_coeditor_code           SF3086
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m324
_journal_page_last               m326
_journal_paper_doi               10.1107/S0108270108026401
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C14 H11 N2 O3)2 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C28 H26 Cu2 N4 O8 2+, 2(N O3 -)'
_chemical_formula_sum            'C28 H26 Cu2 N6 O14'
_chemical_formula_weight         797.62
_chemical_name_systematic
;
bis{\m-[(4-hydroxybenzoyl)hydrazonomethyl]phenolato}bis[aquacopper(II)]
dinitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.55(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.815(8)
_cell_length_b                   12.109(4)
_cell_length_c                   18.787(8)
_cell_measurement_reflns_used    11074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.08
_cell_volume                     3013(2)
_computing_cell_refinement
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_collection
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Weissenberg IP'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14501
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(TEXRAY; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0674P)^2^+0.3437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2803
_reflns_number_total             3442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sf3086.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2016816
_cod_database_fobs_code          2016816