(NH~4~)~2~Cd~3~(SO~4~)~4~·5H~2~O
Swain, Diptikanta; Guru Row, T. N.; Acta Crystallographica Section E 62 (2006) i226–i227; doi:10.1107/S1600536806041390

data_2211063
_publ_section_title
;
 (NH~4~)~2~Cd~3~(SO~4~)~4~&#x00B7;5H~2~O
;
_journal_coeditor_code           HK2149
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i226
_journal_page_last               i227
_journal_paper_doi               10.1107/S1600536806041390
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         '(N H4 )2 Cd3 (S O4 )4 , 5H2 O'
_chemical_formula_sum            'Cd3 H18 N2 O21 S4'
_chemical_formula_weight         847.67
_chemical_name_systematic        ' ?'
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.097(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.678(9)
_cell_length_b                   9.872(5)
_cell_length_c                   10.073(5)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.856
_cell_measurement_theta_min      0.8563
_cell_volume                     1913.3(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type
'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20498
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    3.847
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.943
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0542P)^2^+4.2876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                4148
_reflns_number_total             4575
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2149.cif
_cod_data_source_block           I
_cod_original_cell_volume        1913.4(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Cd3 H18 N2 O21 S4 '
_cod_database_code               2211063
_cod_database_fobs_code          2211063