Selective CO2 adsorption in water-stable alkaline-earth based metal‒organic frameworks
Tang, Yiwen; Kourtellaris, Andreas; Tasiopoulos, Anastasios J.; Teat, Simon J.; Dubbeldam, David; Rothenberg, Gadi; Tanase, Stefania; Inorganic Chemistry Frontiers 5 (2018) 541–; doi:10.1039/C7QI00734E

data_4349814
_publ_section_title
;
 Selective CO2 adsorption in water-stable alkaline-earth based
 metal--organic frameworks
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              541
_journal_paper_doi               10.1039/C7QI00734E
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C84 H84 N6 O30 Sr4'
_chemical_formula_sum            'C84 H84 N6 O30 Sr4'
_chemical_formula_weight         2008.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-10-30 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                65.213(5)
_cell_angle_beta                 73.212(5)
_cell_angle_gamma                75.976(5)
_cell_formula_units_Z            2
_cell_length_a                   14.287(5)
_cell_length_b                   19.257(5)
_cell_length_c                   19.522(5)
_cell_measurement_reflns_used    12898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.7210
_cell_measurement_theta_min      3.5940
_cell_volume                     4623(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.656
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.828
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         16259
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+6.4486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12667
_reflns_number_total             16259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00734e2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               4349814
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              14748
_shelx_hkl_checksum              33924
_shelx_fab_checksum              32917