Temperature-Dependent Solvent Disruption of Guanidinium-1,5-Naphthalenedisulfonate Networks Yields a One-Dimensional Pore Structure
Voogt, Jason N.; Blanch, Harvey W.; Crystal Growth & Design 5 (2005) 1135–; doi:10.1021/cg049636i

data_4504921
_publ_section_title
;
 Temperature-Dependent Solvent Disruption of
 Guanidinium-1,5-Naphthalenedisulfonate Networks Yields a One-Dimensional
 Pore Structure
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1135
_journal_paper_doi               10.1021/cg049636i
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C12 H17 N6 O6 S2'
_chemical_formula_weight         405.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                102.670(2)
_cell_angle_beta                 95.096(2)
_cell_angle_gamma                94.973(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5842(8)
_cell_length_b                   7.7710(8)
_cell_length_c                   13.812(1)
_cell_measurement_reflns_used    1756
_cell_measurement_temperature    124.2
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.7
_cell_volume                     786.34(13)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.0'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9503
_diffrn_measured_fraction_theta_max 0.9503
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2525
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.117
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1623
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.0267
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                1623
_reflns_number_total             2525
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            cg049636isi20041026_012737.cif
_cod_data_source_block           jv180
_cod_original_cell_volume        786.3(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C12 H17 N6 O6 S2 '
_cod_database_code               4504921