Organically templated rare earth sulfates with three-dimensional and layered structuresElectronic supplementary information (ESI) available: Tables S1?S6. See http://www.rsc.org/suppdata/jm/b3/b314663d/
Dan, Meenakshi; Behera, J. N.; Rao, C. N. R.; Journal of Materials Chemistry 14 (2004) 1257–; doi:10.1039/b314663d

data_7204782
_publ_section_title
;
 Organically templated rare earth sulfates with three-dimensional and
 layered structuresElectronic supplementary information (ESI)
 available: Tables S1?S6. See
 http://www.rsc.org/suppdata/jm/b3/b314663d/
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1257
_journal_paper_doi               10.1039/b314663d
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            'C4 H16 N2 Nd2 O18 S4'
_chemical_formula_weight         796.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.8460(10)
_cell_angle_beta                 100.5770(10)
_cell_angle_gamma                102.4460(10)
_cell_formula_units_Z            2
_cell_length_a                   6.6210(4)
_cell_length_b                   11.7941(6)
_cell_length_c                   12.2064(7)
_cell_measurement_temperature    293(2)
_cell_volume                     913.50(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5524
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    6.176
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.575331
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'faint pink'
_exptl_crystal_density_diffrn    2.897
_exptl_crystal_description       rod
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.976
_refine_ls_goodness_of_fit_obs   1.037
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_restrained_S_obs      1.037
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_obs          0.0283
_refine_ls_shift/esd_max         0.311
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0679
_refine_ls_wR_factor_obs         0.0660
_reflns_number_observed          2229
_reflns_number_total             2611
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b314663d.txt
_cod_data_source_block           Phase_II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^)+(0.0221P)^2^+0.0000P] 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^)+(0.0221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204782