Metal-organic frameworks with precisely designed interior for carbon dioxide capture in the presence of water.
Fracaroli, Alejandro M.; Furukawa, Hiroyasu; Suzuki, Mitsuharu; Dodd, Matthew; Okajima, Satoshi; Gándara, Felipe; Reimer, Jeffrey A.; Yaghi, Omar M.; Journal of the American Chemical Society 136 (2014) 8863–8866; doi:10.1021/ja503296c

data_4122034
_publ_section_title
;
 Metal-organic frameworks with precisely designed interior for carbon
 dioxide capture in the presence of water.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8863
_journal_page_last               8866
_journal_paper_doi               10.1021/ja503296c
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C20 H15 N O6, 2(C2 H6 O S)'
_chemical_formula_sum            'C24 H27 N O8 S2'
_chemical_formula_weight         521.58
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2013-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_cell_angle_alpha                100.8525(15)
_cell_angle_beta                 95.5763(18)
_cell_angle_gamma                110.9964(16)
_cell_formula_units_Z            2
_cell_length_a                   7.9219(4)
_cell_length_b                   10.4568(6)
_cell_length_c                   16.3932(8)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.76
_cell_volume                     1224.90(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Photon-100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43051
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.224
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0619 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.9707.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             548
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.7340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4679
_reflns_number_total             5580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja503296c_si_002.cif
_cod_data_source_block           '_Organic_linker_5b_(-NH2)'
_cod_depositor_comments
'Adding full bibliography for 4122033--4122034.cif.'
_cod_database_code               4122034
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(O9)
Uanis(C5) = Uanis(C14)
Uanis(C2) = Uanis(C1)
3. Others
 Sof(S3)=Sof(O9)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C1)=Sof(H1A)=
 Sof(H1B)=Sof(H1C)=1-FVAR(1)
 Sof(S2)=Sof(O2)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(H5C)=FVAR(1)
4.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C1(H1A,H1B,H1C)
;