Light Hydrocarbon Adsorption Mechanisms in Two Calcium-Based Microporous Metal Organic Frameworks
Plonka, Anna M.; Chen, Xianyin; Wang, Hao; Krishna, Rajamani; Dong, Xinglong; Banerjee, Debasis; Woerner, William R.; Han, Yu; Li, Jing; Parise, John B.; Chemistry of Materials 28 (2016) 1636–1646; doi:10.1021/acs.chemmater.5b03792

data_4002696
_publ_section_title
;
 Light Hydrocarbon Adsorption Mechanisms in Two Calcium-Based Microporous
 Metal Organic Frameworks
;
_journal_coden_ASTM              CMATEX
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1636
_journal_page_last               1646
_journal_paper_doi               10.1021/acs.chemmater.5b03792
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C37.16 H29.47 Ca O8'
_chemical_formula_weight         644.08
_chemical_name_common            SBMOF2_C2H6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.5330(10)
_cell_angle_beta                 86.6570(10)
_cell_angle_gamma                83.0000(10)
_cell_formula_units_Z            1
_cell_length_a                   5.2195(2)
_cell_length_b                   10.5691(5)
_cell_length_c                   15.3604(7)
_cell_measurement_temperature    100(2)
_cell_volume                     833.14(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.710
_diffrn_measured_fraction_theta_max 0.710
_diffrn_measurement_device_type  'ChemMatCARS, APS'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4214
_diffrn_reflns_theta_full        14.07
_diffrn_reflns_theta_max         14.07
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.9806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             336.49
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2019
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.4342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                1906
_reflns_number_total             2019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b03792_si_008.cif
_cod_data_source_block           global
_cod_database_code               4002696