Tetrakis(benzylammonium) tetranitratocuprate(II) dinitrate
Rademeyer, Melanie; Acta Crystallographica Section E 62 (2006) m269–m271; doi:10.1107/S1600536806000201

data_2208089
_publ_section_title
;
 Tetrakis(benzylammonium) tetranitratocuprate(II) dinitrate
;
_journal_coeditor_code           IS2001
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m269
_journal_page_last               m271
_journal_paper_doi               10.1107/S1600536806000201
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C7 H10 N1)4 [Cu (N1 O4)3] (N O3)2'
_chemical_formula_moiety         '4C7 H10 N + , Cu N4 O12 2- , 2N O3 -'
_chemical_formula_sum            'C28 H40 Cu N10 O18'
_chemical_formula_weight         868.24
_chemical_name_systematic
;
Tetrakis(benzylammonium) tetranitratocuprate(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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.93(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.79(3)
_cell_length_b                   5.749(9)
_cell_length_c                   21.293(14)
_cell_measurement_reflns_used    476
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     3733(7)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material
'PLATON (Spek, 2003) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Oxford Excalibur2'
_diffrn_measurement_method       \w/2\q
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17698
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.96
_diffrn_reflns_theta_min         4.39
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.7140
_exptl_absorpt_correction_T_min  0.7140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.739
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0433
_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^)+(0.071P)^2^+0.4182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                4603
_reflns_number_total             5929
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2208089