Tetraaquabis(<i>N</i>-phenylsulfonyl-<small>L</small>-leucinato)cadmium(II) dihydrate
Guan, Pei-Guo; Acta Crystallographica Section E 65 (2009) m172–; doi:10.1107/S1600536809000683

data_2220683
_publ_section_title
;
 Tetraaquabis(<i>N</i>-phenylsulfonyl-<small>L</small>-leucinato)cadmium(II)
 dihydrate
;
_journal_coeditor_code           AT2702
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m172
_journal_paper_doi               10.1107/S1600536809000683
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C12 H16 N O4 S)2 (H2 O)], 2H2 O'
_chemical_formula_moiety         'C24 H36 Cd N2 O10 S2, 2(H2 O)'
_chemical_formula_sum            'C24 H40 Cd N2 O12 S2'
_chemical_formula_weight         725.10
_chemical_name_systematic
;
Tetraaquabis(<i>N</i>-phenylsulfonyl-L-leucinato)cadmium(II) dihydrate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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            2
_cell_length_a                   17.733(2)
_cell_length_b                   17.2930(19)
_cell_length_c                   5.6051(11)
_cell_measurement_reflns_used    2267
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.607
_cell_measurement_theta_min      2.297
_cell_volume                     1718.8(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9050
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.7588
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.561
_refine_ls_abs_structure_details 'Flack (1983), 1247 Freidel pairs'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0678
_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^)+(0.1333P)^2^+0.5509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.2142
_reflns_number_gt                1954
_reflns_number_total             3033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2702.cif
_cod_data_source_block           I
_cod_original_cell_volume        1718.9(4)
_cod_database_code               2220683
_cod_database_fobs_code          2220683