Coordination Chemistry of Cyclohexane-1,2,4,5-tetracarboxylate (H4L). Synthesis, Structure, and Magnetic Properties of Metal-Organic Frameworks with Conformation-Flexible H4L Ligand
Wang, Jing; Ou, Yong-Cong; Shen, Yong; Yun, Lei; Leng, Ji-Dong; Lin, Zhuojia; Tong, Ming-Liang; Crystal Growth & Design 9 (2009) 2442–; doi:10.1021/cg801348n

data_4511103
_publ_section_title
;
 Coordination Chemistry of Cyclohexane-1,2,4,5-tetracarboxylate (H4L).
 Synthesis, Structure, and Magnetic Properties of Metal-Organic Frameworks
 with Conformation-Flexible H4L Ligand
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2442
_journal_paper_doi               10.1021/cg801348n
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C40 H52 Ag4 N6 O18'
_chemical_formula_weight         1336.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.90(5)
_cell_angle_beta                 87.04(4)
_cell_angle_gamma                78.51(5)
_cell_formula_units_Z            2
_cell_length_a                   12.348(7)
_cell_length_b                   13.308(8)
_cell_length_c                   15.115(7)
_cell_measurement_reflns_used    5162
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      58.78
_cell_measurement_theta_min      3.52
_cell_volume                     2300(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'multiwire proportional'
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12911
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    14.170
_exptl_absorpt_correction_T_max  0.3969
_exptl_absorpt_correction_T_min  0.1738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.517
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         6542
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0841P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                4793
_reflns_number_total             6542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801348n_si_002.cif
_cod_data_source_block           complex4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511103