Deformation of Porous Molecular Networks Induced by the Exchange of Guests in Single Crystals
Okba Saied; Thierry Maris; James D. Wuest; Journal of the American Chemical Society 125 (2003) 14956–14957; doi:10.1021/ja037465k

data_4103742
_publ_section_title
;
 Deformation of Porous Molecular Networks Induced by the Exchange of
 Guests in Single Crystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14956
_journal_page_last               14957
_journal_paper_doi               10.1021/ja037465k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C36 H48 N4 O12 Si'
_chemical_formula_weight         756.87
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.465(9)
_cell_length_b                   15.465(9)
_cell_length_c                   9.578(6)
_cell_measurement_reflns_used    1266
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      36.8525
_cell_measurement_theta_min      4.0425
_cell_measurement_wavelength     1.54178
_cell_volume                     2291(2)
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Bruker  AXS Smart 2K/Platform'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.127
_diffrn_reflns_av_sigmaI/netI    2
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3059
_diffrn_reflns_theta_full        38.13
_diffrn_reflns_theta_max         38.13
_diffrn_reflns_theta_min         4.04
_diffrn_standards_decay_%        15
_diffrn_standards_number         65
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.2191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.0974
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.024
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     110
_refine_ls_number_reflns         608
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.891
_refine_ls_R_factor_all          0.2416
_refine_ls_R_factor_gt           0.2023
_refine_ls_shift/su_max          0.205
_refine_ls_shift/su_mean         0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5229
_refine_ls_wR_factor_ref         0.5535
_reflns_number_gt                357
_reflns_number_total             608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           Jiw394
_cod_original_sg_symbol_H-M      P42/n
_cod_database_code               4103742