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_4504922
_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            'C14 H26 N3 O8 S2'
_chemical_formula_weight         428.49
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8217(8)
_cell_length_b                   19.228(2)
_cell_length_c                   7.4380(8)
_cell_measurement_reflns_used    1769
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.7
_cell_volume                     1118.6(2)
_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 0.9942
_diffrn_measured_fraction_theta_max 0.9942
_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  0.042
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1145
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.495
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     92
_refine_ls_number_reflns         738
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.0025
_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         0.1067
_reflns_number_gt                738
_reflns_number_total             1029
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            cg049636isi20041026_012807.cif
_cod_data_source_block           jvsolv
_cod_original_cell_volume        1118.7(5)
_cod_original_sg_symbol_H-M      'P b a m    '
_cod_original_formula_sum        'C14 H26 N3 O8 S2 '
_cod_database_code               4504922