Metal‒organic frameworks constructed from imidazole dicarboxylates bearing aromatic substituents at the 2-position
Zhang, Yu; Luo, Xiaobo; Yang, Zeli; Li, Gang; CrystEngComm 14 (2012) 7382–; doi:10.1039/c2ce25912e

data_7214806
_publ_section_title
;
 Metal--organic frameworks constructed from imidazole dicarboxylates
 bearing aromatic substituents at the 2-position
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7382
_journal_paper_doi               10.1039/c2ce25912e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'Sr, C12 H8 N2 O4, H2 O'
_chemical_formula_sum            'C12 H10 N2 O5 Sr'
_chemical_formula_weight         349.84
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2011-05-11
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.505(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9469(7)
_cell_length_b                   6.6581(2)
_cell_length_c                   12.6986(5)
_cell_measurement_reflns_used    2384
_cell_measurement_temperature    290.5
_cell_measurement_theta_max      26.3151
_cell_measurement_theta_min      2.8957
_cell_volume                     1228.80(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      290.5
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega -92.00 -67.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -17.1323 157.0000 157.0000 25

2 omega -53.00 -5.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 -37.0000 120.0000 48

3 omega 12.00 45.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 -37.0000 120.0000 33

4 omega -6.00 87.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 37.0000 -60.0000 93

5 omega 9.00 34.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 77.0000 150.0000 25

6 omega -50.00 -25.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 -77.0000 -30.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0316708000
_diffrn_orient_matrix_UB_12      0.0811659000
_diffrn_orient_matrix_UB_13      0.0084718000
_diffrn_orient_matrix_UB_21      -0.0364341000
_diffrn_orient_matrix_UB_22      0.0676215000
_diffrn_orient_matrix_UB_23      -0.0209630000
_diffrn_orient_matrix_UB_31      -0.0070439000
_diffrn_orient_matrix_UB_32      0.0138304000
_diffrn_orient_matrix_UB_33      0.0528499000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5692
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.3151
_diffrn_reflns_theta_min         2.8957
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.9528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                2067
_reflns_number_total             2506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25912e.txt
_cod_data_source_block           yzl47
_cod_database_code               7214806
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32