Dimethylammonium tetraaqua(hydrogensulfato)sulfatocuprate(II)
Held, Peter; Acta Crystallographica Section E 70 (2014) m119–; doi:10.1107/S1600536814004486

data_2239203
_publ_section_title
;
 Dimethylammonium tetraaqua(hydrogensulfato)sulfatocuprate(II)
;
_journal_coeditor_code           WM5006
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m119
_journal_paper_doi               10.1107/S1600536814004486
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C2 H8 N) [Cu (HS O4) (S O4) (H2 O)4]'
_chemical_formula_moiety         'C2 H8 N +, Cu H9 O12 S2 -'
_chemical_formula_structural     '[(N H2 (C H3)2) Cu(H2 O)4 (S O4)(HS O4)]'
_chemical_formula_sum            'C2 H17 Cu N O12 S2'
_chemical_formula_weight         374.8
_chemical_name_common
;
Dimethylammonium copper sulfate tetrahydrate
;
_chemical_name_systematic
;
Dimethylammonium tetraaqua(hydrogensulfato)sulfatocuprate(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.1825(9)
_cell_length_b                   17.9973(15)
_cell_length_c                   19.410(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      20.98
_cell_volume                     2509.0(5)
_computing_cell_refinement       '<i>CAD-4</i> (Enraf--Nonius, 1989)'
_computing_data_collection       '<i>CAD-4</i> (Enraf--Nonius, 1989)'
_computing_data_reduction        'WinGX (Farrugia, 2012)'
_computing_molecular_graphics
'ATOMS (Dowty, 2002) and ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Nonius MACH3'
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7482
_diffrn_reflns_theta_full        30.43
_diffrn_reflns_theta_max         30.43
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        -1.40
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.132
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.9596
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.438
_refine_ls_extinction_coef       0.0081(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0423P)^2^+0.4413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                2231
_reflns_number_total             3801
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5006sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2509.0(6)
_cod_original_formula_sum        'C2 H17 Cu1 N1 O12 S2'
_cod_database_code               2239203
_cod_database_fobs_code          2239203