Relating Mechanical Properties and Chemical Bonding in an Inorganic-Organic Framework Material: A Single-Crystal Nanoindentation Study
Jin Chong Tan; Joshua D. Furman; Anthony K. Cheetham; Journal of the American Chemical Society 131 (2009) 14252–14254; doi:10.1021/ja9060307

data_4105118
_publ_section_title
;
 Relating Mechanical Properties and Chemical Bonding in an
 Inorganic-Organic Framework Material: A Single-Crystal Nanoindentation
 Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14252
_journal_page_last               14254
_journal_paper_doi               10.1021/ja9060307
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C3 H Ce O6'
_chemical_formula_weight         273.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   7.328
_cell_length_b                   6.743
_cell_length_c                   10.816
_cell_measurement_temperature    120(2)
_cell_volume                     534.448
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3243
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    8.480
_exptl_crystal_density_diffrn    3.395
_exptl_crystal_F_000             500
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1113
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.164
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.2163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0444
_reflns_number_gt                1102
_reflns_number_total             1113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9060307_si_002.cif
_cod_data_source_block           08jbo019
_cod_original_cell_volume        534.4
_cod_database_code               4105118