Temperature-Dependent Synthesis of Metal-Organic Frameworks Based on a Flexible Tetradentate Ligand with Bidirectional Coordination Donors
Yu-Bin Dong; You-Yun Jiang; Jie Li; Jian-Ping Ma; Feng-Ling Liu; Bo Tang; Ru-Qi Huang; Stuart R. Batten; Journal of the American Chemical Society 129 (2007) 4520–4521; doi:10.1021/ja0701917

data_4109314
_publ_section_title
;
 Temperature-Dependent Synthesis of Metal-Organic Frameworks Based on a
 Flexible Tetradentate Ligand with Bidirectional Coordination Donors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4520
_journal_page_last               4521
_journal_paper_doi               10.1021/ja0701917
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C25 H17 Ag B F4 N4 O2'
_chemical_formula_weight         600.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.377(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.483(3)
_cell_length_b                   7.3937(8)
_cell_length_c                   28.160(3)
_cell_measurement_reflns_used    1741
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.222
_cell_measurement_theta_min      2.628
_cell_volume                     6016.9(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            15232
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.7867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       needle
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0733
_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^)+(0.0980P)^2^+11.9409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2177
_reflns_number_gt                3399
_reflns_number_total             5582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0701917si20070307_082224.cif
_cod_data_source_block           4
_cod_original_cell_volume        6017.0(11)
_cod_database_code               4109314