Designing Permeable Molecular Crystals That React with External Agents To Give Crystalline Products
Philippe Brunet; Eric Demers; Thierry Maris; Gary D. Enright; James D. Wuest; Angewandte Chemie International Edition 42 (2003) 5303–5306; doi:10.1002/anie.200352252

data_1501626
_publ_section_title
;
 Designing Permeable Molecular Crystals That React with External Agents To
 Give Crystalline Products
;
_journal_name_full               'Angewandte Chemie International Edition'
_journal_page_first              5303
_journal_page_last               5306
_journal_paper_doi               10.1002/anie.200352252
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C46 H30 N12 S'
_chemical_formula_weight         782.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.233(16)
_cell_length_b                   23.233(16)
_cell_length_c                   16.274(17)
_cell_measurement_temperature    173(2)
_cell_volume                     8784(13)
_computing_cell_refinement       'Smart (Bruker, 1999)'
_computing_data_collection       'Smart (Bruker, 1999)'
_computing_data_reduction        'Saint (Bruker, 1999)'
_computing_molecular_graphics    'XP (Sheldrick, 1997)'
_computing_publication_material  'Platon (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart 1K'
_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  0.1523
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6088
_diffrn_reflns_theta_full        13.77
_diffrn_reflns_theta_max         13.77
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9650
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.766
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         688
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.744
_refine_ls_R_factor_all          0.2278
_refine_ls_R_factor_gt           0.1888
_refine_ls_shift/su_max          0.121
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4321
_refine_ls_wR_factor_ref         0.4611
_reflns_number_gt                462
_reflns_number_total             688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw278
_cod_original_cell_volume        8785(13)
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               1501626