Thermal conversion of a tailored metal-organic framework into lithium silicate with an unusual morphology for efficient CO2 capture.
Lee, Jae Hwa; Moon, Byoungnam; Kim, Tae Kyung; Jeoung, Sungeun; Moon, Hoi Ri; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15130–15134; doi:10.1039/c5dt00690b

data_7034900
_publ_section_title
;
 Thermal conversion of a tailored metal-organic framework into lithium
 silicate with an unusual morphology for efficient CO2 capture.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15130
_journal_page_last               15134
_journal_paper_doi               10.1039/c5dt00690b
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source
'Lithium nitrate hexahydrate, Tetrakis(4-carboxyphenyl)silane, N,N-Diethylformamide, Ethanol'
_chemical_formula_moiety         'C40 H44 Li4 N2 O11 Si'
_chemical_formula_sum            'C40 H44 Li4 N2 O11 Si'
_chemical_formula_weight         784.62
_chemical_name_systematic        LiTCS
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-02-13 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                114.15(3)
_cell_angle_beta                 114.20(3)
_cell_angle_gamma                98.24(3)
_cell_formula_units_Z            2
_cell_length_a                   13.725(3)
_cell_length_b                   14.074(3)
_cell_length_c                   14.187(3)
_cell_measurement_reflns_used    54354
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.91
_cell_measurement_theta_min      1.56
_cell_volume                     2115.6(15)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'MS Modeling'
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.64999
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_laue_measured_fraction_full 0.944
_diffrn_reflns_laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16681
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        22.954
_diffrn_reflns_theta_max         24.347
_diffrn_reflns_theta_min         1.563
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block-like
_exptl_crystal_F_000             824
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1155P)^2^+1.4119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7301
_reflns_number_total             8489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00690b2.cif
_cod_data_source_block           LiTCS
_cod_depositor_comments          'Adding full bibliography for 7034900.cif.'
_cod_original_cell_volume        2115.7(10)
_cod_database_code               7034900
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              14937