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_7204781
_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 H24 N4 Nd2 O22 S5'
_chemical_formula_weight         929.05
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.845(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6032(12)
_cell_length_b                   16.986(3)
_cell_length_c                   20.412(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2281.3(7)
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17943
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    5.070
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.815113
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    2.705
_exptl_crystal_description       rod
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.115
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+9.6779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0720
_refine_ls_wR_factor_obs         0.0696
_reflns_number_observed          4163
_reflns_number_total             4662
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b314663d.txt
_cod_data_source_block           Phase_I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0227P)^2^+9.6779P] 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^)+(0.0227P)^2^+9.6779P] 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        2281.4(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7204781