Di-μ-acesulfamato-κ^3^<i>N</i>,<i>O</i>:<i>O</i>;κ^3^<i>O</i>:<i>N</i>,<i>O</i>-bis[(acesulfamato-κ^2^<i>N</i>,<i>O</i>)bis(3-methylpyridine)cadmium(II)]
Şahin, Zarife Sibel; İçbudak, Hasan; Işık, Şamil; Acta Crystallographica Section C 65 (2009) m463–m465; doi:10.1107/S0108270109044515

data_2017444
_publ_section_title
Di-\m-acesulfamato-\k^3^<i>N</i>,<i>O</i>:<i>O</i>;\k^3^<i>O</i>:<i>N</i>,<i>O</i>-bis[(acesulfamato-\k^2^<i>N</i>,<i>O</i>)bis(3-methylpyridine)cadmium(II)]
_journal_coeditor_code           LG3020
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m463
_journal_page_last               m465
_journal_paper_doi               10.1107/S0108270109044515
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd2 (C4 H4 N O4 S)2 (C6 H7 N)2]'
_chemical_formula_moiety         'C40 H44 Cd2 N8 O16 S4'
_chemical_formula_sum            'C40 H44 Cd2 N8 O16 S4'
_chemical_formula_weight         1245.87
_chemical_name_systematic
;
Di-\m-acesulfamato-
\k^3^<i>N</i>,<i>O</i>:<i>O</i>;\k^3^<i>O</i>:<i>N</i>,<i>O</i>-
bis[(acesulfamato-\k^2^<i>N</i>,<i>O</i>)bis(3-methylpyridine)cadmium(II)]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.427(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9475(12)
_cell_length_b                   16.5004(11)
_cell_length_c                   21.4067(15)
_cell_measurement_reflns_used    13627
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      1.89
_cell_volume                     5009.0(7)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       '\w scan rotation'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13627
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.7626
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0356P)^2^+1.3644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                3749
_reflns_number_total             4901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3020.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017444
_cod_database_fobs_code          2017444