Bis(benzylammonium) tetraaquabis(sulfato)cuprate(II)
Rademeyer, Melanie; Acta Crystallographica Section E 60 (2004) m993–m995; doi:10.1107/S1600536804013303

data_2203910
_publ_section_title
;
 Bis(benzylammonium) tetraaquabis(sulfato)cuprate(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m993
_journal_page_last               m995
_journal_paper_doi               10.1107/S1600536804013303
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(C7 H10 N)2 [Cu (S O4)2 (H2 O)4]'
_chemical_formula_moiety         '2C7 H10 N 1+, Cu H8 O12 S2 2-'
_chemical_formula_sum            'C14 H28 Cu N2 O12 S2'
_chemical_formula_weight         544.04
_chemical_name_systematic
;
Bis(benzylammonium) tetraaquabis(sulfato)cuprate(II)
;
_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                78.79(6)
_cell_angle_beta                 79.70(6)
_cell_angle_gamma                73.76(6)
_cell_formula_units_Z            1
_cell_length_a                   6.549(5)
_cell_length_b                   8.091(6)
_cell_length_c                   11.354(8)
_cell_measurement_reflns_used    658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     561.6(7)
_computing_cell_refinement       'CrysAlis CCD 170'
_computing_data_collection       'CrysAlis CCD 170 (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED 170 (Oxford Diffraction, 2003)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and MERCURY (Bruno et al., 2002)'
_computing_publication_material
'PLATON (Spek, 2000) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.893
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5596
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.82
_diffrn_reflns_theta_min         4.45
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.8877
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             283
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.697
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0529P)^2^+0.0951P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                2860
_reflns_number_total             3424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6222.cif
_cod_data_source_block           I
_cod_database_code               2203910
_cod_database_fobs_code          2203910