Computational and Experimental Assessment of CO2 Uptake in Phosphonate Monoester Metal‒Organic Frameworks
Gelfand, Benjamin S.; Huynh, Racheal P. S.; Collins, Sean P.; Woo, Tom K.; Shimizu, George K. H.; Chemistry of Materials 29 (2017) 10469–; doi:10.1021/acs.chemmater.7b04108

data_4002879
_publ_section_title
;
 Computational and Experimental Assessment of CO2 Uptake in Phosphonate
 Monoester Metal--Organic Frameworks
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              10469
_journal_paper_doi               10.1021/acs.chemmater.7b04108
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'C60 H60 Cu3 O18 P6'
_chemical_formula_sum            'C60 H60 Cu3 O18 P6'
_chemical_formula_weight         1445.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.95(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.039(1)
_cell_length_b                   27.642(6)
_cell_length_c                   23.662(5)
_cell_measurement_reflns_used    7679
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3283.5(12)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa with APEX2 CCD diffractometer'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14761
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         2.373
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.9435
_exptl_absorpt_correction_T_min  0.9328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M., SADABS 1997'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+29.1190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5564
_reflns_number_total             7524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b04108_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4002878--4002879.cif.'
_cod_original_cell_volume        3283.5(11)
_cod_database_code               4002879
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              92647
_shelx_hkl_checksum              93033