<i>catena</i>-Poly[bis(sulfamethoxazolium) [[trichloridocadmate(II)]-μ-chlorido] monohydrate]
Annamalai Subashini; Packianathan Thomas Muthiah; Gabriele Bocelli; Andrea Cantoni; Acta Crystallographica Section E 64 (2008) m250–m251; doi:10.1107/S1600536807067190

data_2217035
_publ_section_title
;
 <i>catena</i>-Poly[bis(sulfamethoxazolium)
 [[trichloridocadmate(II)]-\m-chlorido] monohydrate]
;
_journal_coeditor_code           FI2052
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m250
_journal_page_last               m251
_journal_paper_doi               10.1107/S1600536807067190
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C10 H12 N3 O3 S)2 [Cd Cl4], H2 O'
_chemical_formula_moiety         '2(C10 H12 N3 O3 S +), Cd Cl4 2-, H2 O'
_chemical_formula_sum            'C20 H26 Cd Cl4 N6 O7 S2'
_chemical_formula_weight         780.82
_chemical_name_common
'sulfamethoxazole cadmium(II) chloride monohydrate'
_chemical_name_systematic
;
catena-Poly[bis(sulfamethoxazolium) [[trichloridocadmium(II)]-\m-chlorido]
monohydrate]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.088(2)
_cell_length_b                   35.028(3)
_cell_length_c                   5.562(3)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.1
_cell_measurement_theta_min      5.1
_cell_volume                     2939.5(17)
_computing_cell_refinement
'Local program (Belletti <i>et al.</i>,  1993)'
_computing_data_collection
'Local program (Belletti <i>et al.</i>,  1993)'
_computing_data_reduction
'Local program (Belletti <i>et al.</i>,  1993)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens AED single-crystal diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine- focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2834
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        70.09
_diffrn_reflns_theta_max         70.09
_diffrn_reflns_theta_min         5.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.074
_exptl_absorpt_correction_T_max  0.306
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.641
_refine_ls_extinction_coef       0.00108(10)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2834
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0706P)^2^+2.0804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                2470
_reflns_number_total             2834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2052.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2217035
_cod_database_fobs_code          2217035