(η^2^-Allylammonium)aquabis(sulfamato-<i>N</i>)copper(I)
Melnyk, Oksana P.; Schollmeyer, Dieter; Olijnyk, Volodymyr V.; Filinchuk, Yaroslav E.; Acta Crystallographica Section C 57 (2001) 151–153; doi:10.1107/S0108270100016218

data_2011738
_publ_section_title
;
 (\h^2^-Allylammonium)aquabis(sulfamato-<i>N</i>)copper(I)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              151
_journal_page_last               153
_journal_paper_doi               10.1107/S0108270100016218
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (C3 H8 N) (NH2 S O3)2 (H2 O)]'
_chemical_formula_moiety         'C3 H14 Cu N3 O7 S2'
_chemical_formula_sum            'C3 H14 Cu N3 O7 S2'
_chemical_formula_weight         331.83
_chemical_name_systematic
;
aqua(\h^2^-allylammonium)bis(sulfamato-N)copper(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.593(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5437(5)
_cell_length_b                   8.89230(10)
_cell_length_c                   9.7121(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      37
_cell_measurement_theta_min      32.5
_cell_volume                     1136.91(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1994)'
_computing_data_reduction        'Corinc (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .937
_diffrn_measured_fraction_theta_max .937
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0154
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2332
_diffrn_reflns_theta_full        74.65
_diffrn_reflns_theta_max         74.65
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        'no decay, variation 0.5'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.451
_exptl_absorpt_correction_T_max  .739
_exptl_absorpt_correction_T_min  .359
_exptl_absorpt_correction_type   'psi scans'
_exptl_absorpt_process_details   '(Corinc; Dr\"ager & Gattow, 1971)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_meas      1.92
_exptl_crystal_density_method    'flotation in CHCl~3~/CHBr~3~ mixture'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .05
_refine_diff_density_max         .738
_refine_diff_density_min         -.776
_refine_ls_extinction_coef       .0070(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          .0420
_refine_ls_R_factor_gt           .0417
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0575P)^2^+2.2982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1167
_reflns_number_gt                2303
_reflns_number_total             2332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1052.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011738