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_7034623
_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         'C36 H43 Mg3 N7 O16'
_chemical_formula_sum            'C36 H43 Mg3 N7 O16'
_chemical_formula_weight         902.7
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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             2014-07-23T21:14:42-00:00
_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                   18.061(2)
_cell_length_b                   26.186(7)
_cell_length_c                   9.735(3)
_cell_measurement_reflns_used    1741
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      61.107
_cell_measurement_theta_min      4.889
_cell_measurement_wavelength     1.5418
_cell_volume                     4604.1(19)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0048461
_diffrn_orient_matrix_UB_12      0.0109753
_diffrn_orient_matrix_UB_13      -0.1551873
_diffrn_orient_matrix_UB_21      -0.0019529
_diffrn_orient_matrix_UB_22      -0.057827
_diffrn_orient_matrix_UB_23      -0.02946
_diffrn_orient_matrix_UB_31      -0.0851593
_diffrn_orient_matrix_UB_32      0.0006354
_diffrn_orient_matrix_UB_33      0.009303
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13577
_diffrn_reflns_theta_full        62.45
_diffrn_reflns_theta_max         62.45
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.64075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3650
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.2079
_refine_ls_R_factor_gt           0.1498
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+36.9231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3442
_refine_ls_wR_factor_ref         0.383
_reflns_number_gt                2028
_reflns_number_total             3650
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt03927k2.cif
_cod_data_source_block           1189yy5
_cod_depositor_comments
'Adding full bibliography for 7034623--7034625.cif.'
_cod_original_cell_volume        4604.3(19)
_cod_database_code               7034623