Synthesis and Structural Characterization of Lithium-Based Metal−Organic Frameworks
Banerjee, Debasis; Borkowski, Lauren A.; Kim, Sun Jin; Parise, John B.; Crystal Growth & Design 9 (2009) 4922–; doi:10.1021/cg900705c

data_4509710
_publ_section_title
;
 Synthesis and Structural Characterization of Lithium-Based
 Metal&#x2212;Organic Frameworks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4922
_journal_paper_doi               10.1021/cg900705c
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C7 H4 Li O2'
_chemical_formula_sum            'C7 H4 Li O2'
_chemical_formula_weight         127.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.218(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.753(6)
_cell_length_b                   5.138(2)
_cell_length_c                   8.420(4)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.21
_cell_measurement_theta_min      1.87
_cell_volume                     547.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1544
_diffrn_reflns_theta_full        17.21
_diffrn_reflns_theta_max         17.21
_diffrn_reflns_theta_min         1.87
_diffrn_source                   synchrotron
_diffrn_source_type              'APS 15IDC'
_exptl_absorpt_coefficient_mu    0.027
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS, sheldrick (2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.01(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0969P)^2^+3.7612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.2241
_reflns_number_gt                1091
_reflns_number_total             1544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900705csup1.cif
_cod_data_source_block           ULMOF-2
_cod_original_cell_volume        547.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4509710