Competing hydrogen-bond acceptors in ethylenediammonium oxotrithiotungstate(VI)
Srinivasan, Bikshandarkoil R.; Naik, Ashish R.; Näther, Christian; Bensch, Wolfgang; Acta Crystallographica Section C 63 (2007) m81–m84; doi:10.1107/S0108270106056393

data_2015820
_publ_section_title
;
 Competing hydrogen-bond acceptors in ethylenediammonium
 oxotrithiotungstate(VI)
;
_journal_coeditor_code           AV3050
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m81
_journal_page_last               m84
_journal_paper_doi               10.1107/S0108270106056393
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C2 H10 N2) [W O S3]'
_chemical_formula_moiety         'C2 H10 N2 +, O S3 W -'
_chemical_formula_sum            'C2 H10 N2 O S3 W'
_chemical_formula_weight         358.15
_chemical_name_common            'ethylenediammonium oxotrithiotungstate(VI)'
_chemical_name_systematic
;
ethylenediammonium oxotrithiotungstate(VI)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.631(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8191(14)
_cell_length_b                   10.7923(18)
_cell_length_c                   9.3793(14)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      20.1
_cell_volume                     892.7(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1998)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'CIFTAB in SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe AED-II four-circle'
_diffrn_measurement_method       \w/\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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_min       -1
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3022
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  'every 120 min'
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    13.576
_exptl_absorpt_correction_T_max  0.135
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.791
_refine_diff_density_min         -2.128
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0334P)^2^+2.4809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                2052
_reflns_number_total             2602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av3050.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015820
_cod_database_fobs_code          2015820