Calcium sodium iminodisulphonate trihydrate, a product of flue-gas desulfurization
Folmer Fogh; Alan Hazell; Svend Erik Rasmussen; Acta Crystallographica Section E 58 (2002) i82–i84; doi:10.1107/S1600536802015623

data_2201247
_publ_section_title
;
 Calcium sodium iminodisulphonate trihydrate, a product of flue-gas
 desulfurization
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i82
_journal_page_last               i84
_journal_paper_doi               10.1107/S1600536802015623
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Ca Na [N (S O3)2], 3H2 O'
_chemical_formula_moiety         'Ca, Na, N O6 S2, 3(H2 O)'
_chemical_formula_structural     'Ca Na [O3 S N S O3](H2 O)3'
_chemical_formula_sum            'Ca H6 N Na O9 S2'
_chemical_formula_weight         291.19
_chemical_name_systematic
;
calcium sodium iminodisulfonate trihydrate
;
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 104.4310(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.4416(3)
_cell_length_b                   11.1779(4)
_cell_length_c                   10.4536(4)
_cell_measurement_reflns_used    8369
_cell_measurement_temperature    300
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.7
_cell_volume                     842.11(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and KRYSTAL'
_computing_publication_material  KRYSTAL
_computing_structure_refinement
'modified ORFLS (Busing et al., 1962) and KRYSTAL'
_computing_structure_solution
'SIR97 (Altomare et al., 1997) and KRYSTAL (Hazell, 1995)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w rotation scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12384
_diffrn_reflns_reduction_process 12384
_diffrn_reflns_theta_full        27.1
_diffrn_reflns_theta_max         29.8
_diffrn_reflns_theta_min         2.7
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592.0
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.50(7)
_refine_diff_density_min         -0.50(7)
_refine_ls_extinction_coef       23(5)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker and Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2112
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w= 1/{[\s~cs~(F^2^)+B+(1+A)F^2^]^1/2^- |F|}^2^ where A = 0.03, B = 0.1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.029
_reflns_number_gt                2112
_reflns_number_total             2444
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            br6059.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 14 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H6 Ca N Na O9 S2'
_cod_database_code               2201247
_cod_database_fobs_code          2201247