The effect of preorganisation on the solid state behaviour of simple 'aromatic-cored' bis(guanidinium) sulfatesElectronic supplementary information (ESI) available: full details of crystallographic data collection for compounds 2·H2SO4 and 3·H2SO4·2H2O. See http://www.rsc.org/suppdata/ce/b2/b207803a/
Grossel, Martin C.; Merckel, Daniel A. S.; Hutchings, Michael G.; CrystEngComm 5 (2003) 77–; doi:10.1039/b207803a

data_7204509
_publ_section_title
;
 The effect of preorganisation on the solid state behaviour of simple
 'aromatic-cored' bis(guanidinium) sulfatesElectronic supplementary
 information (ESI) available: full details of crystallographic data
 collection for compounds 2&#x00B7;H2SO4 and
 3&#x00B7;H2SO4&#x00B7;2H2O. See
 http://www.rsc.org/suppdata/ce/b2/b207803a/
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              77
_journal_paper_doi               10.1039/b207803a
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C9 H17 N7 O4 S'
_chemical_formula_weight         319.36
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2020(10)
_cell_length_b                   11.180(2)
_cell_length_c                   18.192(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1440.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7596
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0507P)^2^+0.0032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                1530
_reflns_number_total             2483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207803a.txt
_cod_data_source_block           2.H2SO4
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7204509