An exceptionally stable functionalized metal-organic framework for lithium storage
Yichao Lin; Qiuju Zhang; Chongchong Zhao; Huailong Li; Chunlong Kong; Cai Shen; Liang Chen; Chem.Commun. 51 (2015) 697–; doi:10.1039/C4cc07149B

data_7116391
_publ_section_title
;
 An exceptionally stable functionalized metal-organic framework for
 lithium storage
;
_journal_name_full               Chem.Commun.
_journal_page_first              697
_journal_paper_doi               10.1039/C4cc07149B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C12.74 H12.56 N8.19 Zn2, C3 H7 N O'
_chemical_formula_sum            'C15.74 H19.56 N9.19 O Zn2'
_chemical_formula_weight         484.17
_chemical_name_systematic        BMOF
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.504(3)
_cell_length_b                   15.364(3)
_cell_length_c                   18.127(4)
_cell_measurement_reflns_used    22758
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4317.9(15)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w 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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35735
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_diffrn_standards_interval_count imgae
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1970.3
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4926
_refine_ls_number_restraints     852
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+6.5999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                3718
_reflns_number_total             4926
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc07149b2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P b c a'
_cod_database_code               7116391