Organically templated linear and layered cadmium sulfatesElectronic supplementary information (ESI) available: powder diffraction data for IV, view of I down the a-axis, the structure of II in the ac-plane and a polyhedral view of IV in the ab-plane. See http://www.rsc.org/suppdata/dt/b2/b204482j/
Paul, Geo; Choudhury, Amitava; Rao, C. N. R.; Journal of the Chemical Society, Dalton Transactions  (2002) 3859–; doi:10.1039/b204482j

data_7011825
_publ_section_title
;
 Organically templated linear and layered cadmium sulfatesElectronic
 supplementary information (ESI) available: powder diffraction data for
 IV, view of I down the a-axis, the structure of II in the ac-plane and
 a polyhedral view of IV in the ab-plane. See
 http://www.rsc.org/suppdata/dt/b2/b204482j/
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3859
_journal_paper_doi               10.1039/b204482j
_journal_year                    2002
_chemical_formula_sum            'C1.5 H3.5 Br0.5 Cd0.25 N0.5 O S0.25'
_chemical_formula_weight         120.62
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   9.7782(9)
_cell_length_b                   17.300(2)
_cell_length_c                   7.5504(7)
_cell_measurement_reflns_used    2393
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     1277.2(2)
_computing_cell_refinement       SAINT(Siemens,1996)
_computing_data_collection       SMART(Siemens,1996)
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL v5.0'
_computing_publication_material  'SHELXTL v5.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens CCD-diffractometer'
_diffrn_measurement_method       \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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2636
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    8.130
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.496220
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_description       Plate-like
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0431(16)
_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_all   1.089
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_obs          0.0233
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+1.8302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0600
_refine_ls_wR_factor_obs         0.0588
_reflns_number_observed          508
_reflns_number_total             533
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b204482j.txt
_cod_data_source_block           try
_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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+1.8302P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+1.8302P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1277.3(2)
_cod_original_sg_symbol_H-M      Cmcm
_cod_original_formula_sum        'C1.50 H3.50 Br0.50 Cd0.25 N0.50 O S0.25'
_cod_database_code               7011825