#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:24:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178811 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/65/4106546.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4106546
loop_
_publ_author_name
'Chen Pan'
'Jiangpu Nan'
'Xueliang Dong'
'Xiao-Ming Ren'
'Wanqin Jin'
_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                   10.62017(15)
_cell_length_b                   10.62017(15)
_cell_length_c                   9.84171(14)
_cell_measurement_reflns_used    3720
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      61.9290
_cell_measurement_theta_min      4.4890
_cell_volume                     961.31(2)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_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            3810
_diffrn_reflns_theta_full        62.02
_diffrn_reflns_theta_max         62.02
_diffrn_reflns_theta_min         6.59
_exptl_absorpt_coefficient_mu    5.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_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         0.578
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1647
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0242
_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/[σ²(Fo²)+(0.0489P)²+0.5317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                1646
_reflns_number_total             1647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2031568_si_002_1.cif
_cod_data_source_block           293K
_cod_database_code               4106546
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sr1 Sr 0.31170(3) 0.76535(3) 0.4999 0.01990(13) Uani 1 1 d .
O1 O 0.3924(3) 0.5929(4) 0.6251(3) 0.0303(7) Uani 1 1 d .
O2 O 0.4855(3) 0.6593(4) 0.4206(3) 0.0328(7) Uani 1 1 d .
O3 O 0.9962(4) 0.5498(5) 0.8336(4) 0.0550(11) Uani 1 1 d .
O4 O 1.0865(3) 0.5935(3) 0.6265(3) 0.0296(7) Uani 1 1 d .
O5 O 0.2082(5) 0.9241(5) 0.4479(5) 0.0631(13) Uani 1 1 d .
N1 N 0.2197(9) 1.1409(7) 0.4348(7) 0.081(2) Uani 1 1 d .
C1 C 0.4896(4) 0.6187(4) 0.5382(5) 0.0237(9) Uani 1 1 d .
C2 C 0.6193(5) 0.6050(5) 0.5812(5) 0.0256(9) Uani 1 1 d .
C3 C 0.6262(5) 0.5594(7) 0.7090(5) 0.0421(12) Uani 1 1 d .
H3 H 0.5496 0.5341 0.7691 0.051 Uiso 1 1 calc R
C4 C 0.7459(6) 0.5503(7) 0.7506(6) 0.0481(14) Uani 1 1 d .
H4 H 0.7492 0.5195 0.8382 0.058 Uiso 1 1 calc R
C5 C 0.8613(5) 0.5869(5) 0.6622(5) 0.0296(9) Uani 1 1 d .
C6 C 0.9906(4) 0.5780(5) 0.7118(5) 0.0290(9) Uani 1 1 d .
C7 C 0.8539(5) 0.6330(6) 0.5331(5) 0.0400(12) Uani 1 1 d .
H7 H 0.9303 0.6582 0.4728 0.048 Uiso 1 1 calc R
C8 C 0.7343(5) 0.6422(6) 0.4920(5) 0.0359(11) Uani 1 1 d .
H8 H 0.7307 0.6733 0.4045 0.043 Uiso 1 1 calc R
C9 C 0.3920(15) 1.2278(14) 0.4664(14) 0.133(4) Uani 1 1 d .
H9A H 0.4090 1.2747 0.5533 0.199 Uiso 1 1 calc R
H9B H 0.4418 1.2995 0.3972 0.199 Uiso 1 1 calc R
H9C H 0.4277 1.1607 0.4676 0.199 Uiso 1 1 calc R
C10 C 0.185(2) 1.2467(14) 0.4165(17) 0.181(8) Uani 1 1 d .
H10A H 0.2307 1.3001 0.3352 0.271 Uiso 1 1 calc R
H10B H 0.2185 1.3115 0.4930 0.271 Uiso 1 1 calc R
H10C H 0.0815 1.2033 0.4084 0.271 Uiso 1 1 calc R
C11 C 0.1824(19) 1.0195(11) 0.4367(11) 0.143(5) Uani 1 1 d .
H11 H 0.0825 0.9733 0.4226 0.171 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Sr1 O4 90.68(13) . 1_455
O5 Sr1 O1 93.67(14) . 3_564
O4 Sr1 O1 87.74(9) 1_455 3_564
O5 Sr1 O3 83.94(16) . 3_674
O4 Sr1 O3 147.76(11) 1_455 3_674
O1 Sr1 O3 124.25(11) 3_564 3_674
O5 Sr1 O2 93.90(14) . 2_665
O4 Sr1 O2 69.37(10) 1_455 2_665
O1 Sr1 O2 155.94(10) 3_564 2_665
O3 Sr1 O2 79.28(11) 3_674 2_665
O5 Sr1 O1 163.83(13) . .
O4 Sr1 O1 77.72(9) 1_455 .
O1 Sr1 O1 97.04(3) 3_564 .
O3 Sr1 O1 99.81(13) 3_674 .
O2 Sr1 O1 71.60(10) 2_665 .
O5 Sr1 O2 147.84(14) . .
O4 Sr1 O2 116.20(10) 1_455 .
O1 Sr1 O2 71.47(10) 3_564 .
O3 Sr1 O2 81.71(13) 3_674 .
O2 Sr1 O2 111.36(9) 2_665 .
O1 Sr1 O2 48.09(9) . .
O5 Sr1 O4 85.58(13) . 3_674
O4 Sr1 O4 162.58(11) 1_455 3_674
O1 Sr1 O4 75.55(9) 3_564 3_674
O3 Sr1 O4 48.70(10) 3_674 3_674
O2 Sr1 O4 127.81(9) 2_665 3_674
O1 Sr1 O4 108.79(9) . 3_674
O2 Sr1 O4 63.42(9) . 3_674
O5 Sr1 C6 84.51(15) . 3_674
O4 Sr1 C6 170.85(11) 1_455 3_674
O1 Sr1 C6 100.31(11) 3_564 3_674
O3 Sr1 C6 23.95(12) 3_674 3_674
O2 Sr1 C6 103.13(11) 2_665 3_674
O1 Sr1 C6 105.33(11) . 3_674
O2 Sr1 C6 70.96(11) . 3_674
O4 Sr1 C6 24.76(11) 3_674 3_674
O5 Sr1 Sr1 108.72(12) . 3_564
O4 Sr1 Sr1 126.94(7) 1_455 3_564
O1 Sr1 Sr1 43.62(7) 3_564 3_564
O3 Sr1 Sr1 84.58(9) 3_674 3_564
O2 Sr1 Sr1 150.61(7) 2_665 3_564
O1 Sr1 Sr1 87.35(7) . 3_564
O2 Sr1 Sr1 41.40(7) . 3_564
O4 Sr1 Sr1 40.12(6) 3_674 3_564
C6 Sr1 Sr1 62.14(9) 3_674 3_564
O5 Sr1 Sr1 123.44(12) . 2_665
O4 Sr1 Sr1 45.53(7) 1_455 2_665
O1 Sr1 Sr1 113.57(7) 3_564 2_665
O3 Sr1 Sr1 113.65(9) 3_674 2_665
O2 Sr1 Sr1 44.44(7) 2_665 2_665
O1 Sr1 Sr1 40.71(6) . 2_665
O2 Sr1 Sr1 88.71(7) . 2_665
O4 Sr1 Sr1 147.08(6) 3_674 2_665
C6 Sr1 Sr1 132.43(9) 3_674 2_665
Sr1 Sr1 Sr1 125.498(10) 3_564 2_665
C1 O1 Sr1 168.7(3) . 2_665
C1 O1 Sr1 92.7(2) . .
Sr1 O1 Sr1 95.67(9) 2_665 .
C1 O2 Sr1 168.4(3) . 3_564
C1 O2 Sr1 91.5(3) . .
Sr1 O2 Sr1 94.17(9) 3_564 .
C6 O3 Sr1 99.7(3) . 2_765
C6 O4 Sr1 147.2(3) . 1_655
C6 O4 Sr1 89.0(3) . 2_765
Sr1 O4 Sr1 94.36(9) 1_655 2_765
C11 O5 Sr1 167.0(9) . .
C11 N1 C10 148.2(14) . .
C11 N1 C9 107.2(11) . .
C10 N1 C9 104.5(10) . .
O2 C1 O1 122.6(4) . .
O2 C1 C2 119.0(4) . .
O1 C1 C2 118.3(4) . .
C3 C2 C8 119.2(4) . .
C3 C2 C1 120.3(4) . .
C8 C2 C1 120.5(4) . .
C2 C3 C4 120.8(4) . .
C3 C4 C5 120.5(5) . .
C7 C5 C4 118.5(4) . .
C7 C5 C6 122.5(4) . .
C4 C5 C6 118.9(4) . .
O3 C6 O4 122.6(4) . .
O3 C6 C5 118.9(4) . .
O4 C6 C5 118.5(4) . .
O3 C6 Sr1 56.3(2) . 2_765
O4 C6 Sr1 66.3(2) . 2_765
C5 C6 Sr1 175.0(3) . 2_765
C5 C7 C8 120.8(4) . .
C7 C8 C2 120.2(5) . .
N1 C11 O5 150.6(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O5 2.483(4) .
Sr1 O4 2.498(3) 1_455
Sr1 O1 2.533(3) 3_564
Sr1 O3 2.551(3) 3_674
Sr1 O2 2.563(3) 2_665
Sr1 O1 2.679(3) .
Sr1 O2 2.713(3) .
Sr1 O4 2.766(3) 3_674
Sr1 C6 3.021(4) 3_674
Sr1 Sr1 3.8650(3) 3_564
Sr1 Sr1 3.8650(3) 2_665
O1 C1 1.261(5) .
O1 Sr1 2.533(3) 2_665
O2 C1 1.243(6) .
O2 Sr1 2.563(3) 3_564
O3 C6 1.244(6) .
O3 Sr1 2.551(3) 2_765
O4 C6 1.266(5) .
O4 Sr1 2.498(3) 1_655
O4 Sr1 2.766(3) 2_765
O5 C11 1.180(10) .
N1 C11 1.144(10) .
N1 C10 1.358(12) .
N1 C9 1.615(16) .
C1 C2 1.516(6) .
C2 C3 1.363(7) .
C2 C8 1.391(7) .
C3 C4 1.384(7) .
C4 C5 1.390(7) .
C5 C7 1.378(7) .
C5 C6 1.505(6) .
C6 Sr1 3.021(4) 2_765
C7 C8 1.382(7) .
