A Highly Thermally Stable Ferroelectric Metal-Organic Framework and Its Thin Film with Substrate Surface Nature Dependent Morphology
Chen Pan; Jiangpu Nan; Xueliang Dong; Xiao-Ming Ren; Wanqin Jin; Journal of the American Chemical Society 133 (2011) 12330–12333; doi:10.1021/ja2031568

data_4106547
_publ_section_title
;
 A Highly Thermally Stable Ferroelectric Metal-Organic Framework and Its
 Thin Film with Substrate Surface Nature Dependent Morphology
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12330
_journal_page_last               12333
_journal_paper_doi               10.1021/ja2031568
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C11 H11 N O5 Sr'
_chemical_formula_weight         324.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.6396(3)
_cell_length_b                   10.6396(3)
_cell_length_c                   9.8731(3)
_cell_measurement_reflns_used    3565
_cell_measurement_temperature    403(2)
_cell_measurement_theta_max      62.5941
_cell_measurement_theta_min      4.4746
_cell_volume                     967.91(5)
_computing_cell_refinement
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
 (compiled Aug 27 2009,17:19:36)
;
_computing_data_collection
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
 (compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
 (compiled Aug 27 2009,17:19:36)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4243
_diffrn_reflns_theta_full        62.69
_diffrn_reflns_theta_max         62.69
_diffrn_reflns_theta_min         4.80
_exptl_absorpt_coefficient_mu    5.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48113
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       rod
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1366
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.1031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                1363
_reflns_number_total             1366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2031568_si_002_2.cif
_cod_data_source_block           403K
_cod_original_cell_volume        967.90(5)
_cod_database_code               4106547