Synthesis and characterization of three amino-functionalized metal-organic frameworks based on the 2-aminoterephthalic ligand.
Yang, Ying; Lin, Rijia; Ge, Lei; Hou, Lei; Bernhardt, Paul; Rufford, Thomas E.; Wang, Shaobin; Rudolph, Victor; Wang, Yaoyu; Zhu, Zhonghua; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8190–8197; doi:10.1039/c4dt03927k

data_7034625
_publ_section_title
;
 Synthesis and characterization of three amino-functionalized
 metal-organic frameworks based on the 2-aminoterephthalic ligand.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8190
_journal_page_last               8197
_journal_paper_doi               10.1039/c4dt03927k
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C11 H12 N2 O5 Sr1'
_chemical_formula_sum            'C11 H12 N2 O5 Sr'
_chemical_formula_weight         339.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-07-29T00:05:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-07-28 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2674(12)
_cell_length_b                   7.3169(3)
_cell_length_c                   9.9574(6)
_cell_measurement_reflns_used    902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      3.448
_cell_measurement_wavelength     0.71073
_cell_volume                     1330.91(13)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.015633
_diffrn_orient_matrix_UB_12      -0.0164712
_diffrn_orient_matrix_UB_13      0.0640463
_diffrn_orient_matrix_UB_21      0.0324028
_diffrn_orient_matrix_UB_22      0.0457196
_diffrn_orient_matrix_UB_23      -0.020267
_diffrn_orient_matrix_UB_31      -0.0146456
_diffrn_orient_matrix_UB_32      0.0839045
_diffrn_orient_matrix_UB_33      0.0235676
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3717
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    4.068
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.97969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.997
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1587
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+11.7436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.147
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                1376
_reflns_number_total             1587
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt03927k2.cif
_cod_data_source_block           1045yy3
_cod_depositor_comments
'Adding full bibliography for 7034623--7034625.cif.'
_cod_database_code               7034625