A rhombus channel metal‒organic framework comprised of Sr2+ and thiophene-2, 5-dicarboxylic acid exhibiting novel dielectric bistability
Chen, Qian; Guo, Ping-Chun; Zhao, Shun-Ping; Liu, Jian-Lan; Ren, Xiao-Ming; CrystEngComm 15 (2013) 1264–; doi:10.1039/c2ce26450a

data_7210634
_publ_section_title
;
 A rhombus channel metal--organic framework comprised of Sr2+ and
 thiophene-2, 5-dicarboxylic acid exhibiting novel dielectric bistability
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1264
_journal_paper_doi               10.1039/c2ce26450a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C9 H9 N O5 S Sr'
_chemical_formula_sum            'C9 H9 N O5 S Sr'
_chemical_formula_weight         330.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 116.158(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0078(4)
_cell_length_b                   16.9401(12)
_cell_length_c                   13.0061(8)
_cell_measurement_temperature    296(2)
_cell_volume                     1188.10(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9644
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    4.721
_exptl_absorpt_correction_T_max  0.7982
_exptl_absorpt_correction_T_min  0.4519
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0038(7)
_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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2344
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0320P)^2^+0.3092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                1926
_reflns_number_total             2344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26450a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210634