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_4349811
_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         'C78 H75 Ca4 N3 O27'
_chemical_formula_sum            'C78 H75 Ca4 N3 O27'
_chemical_formula_weight         1646.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3980(12)
_cell_length_b                   30.4685(10)
_cell_length_c                   26.8204(13)
_cell_measurement_reflns_used    5525
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.8570
_cell_measurement_theta_min      3.8330
_cell_volume                     18303.1(15)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.1920
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41341
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.991
_diffrn_reflns_theta_max         66.991
_diffrn_reflns_theta_min         3.842
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       plates
_exptl_crystal_F_000             6880
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.785
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         16258
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0952
_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^)+(0.1255P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6732
_reflns_number_total             16258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00734e2.cif
_cod_data_source_block           shelx
_cod_database_code               4349811
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              65341
_shelx_hkl_checksum              5252