Thermodynamic Study of CO2 Sorption by Polymorphic Microporous MOFs with Open Zn(II) Coordination Sites.
Ahrenholtz, Spencer R.; Landaverde-Alvarado, Carlos; Whiting, Macauley; Lin, Shaoyang; Slebodnick, Carla; Marand, Eva; Morris, Amanda J.; Inorganic chemistry 54 (2015) 4328–4336; doi:10.1021/ic503047y

data_4342803
_publ_section_title
;
 Thermodynamic Study of CO2 Sorption by Polymorphic Microporous MOFs with
 Open Zn(II) Coordination Sites.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4328
_journal_page_last               4336
_journal_paper_doi               10.1021/ic503047y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '0.5(C68 H52 N12 O36 Zn8), 3(C3 H7 N O)'
_chemical_formula_sum            'C43 H47 N9 O21 Zn4'
_chemical_formula_weight         1287.38
_chemical_name_systematic
;
 ? 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-10-05
_audit_creation_method
;
  Olex2 1.2
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.867(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0003(3)
_cell_length_b                   12.1692(2)
_cell_length_c                   14.6711(3)
_cell_measurement_reflns_used    7250
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      32.2599
_cell_measurement_theta_min      3.4510
_cell_volume                     2404.32(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 16.0122
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details
;
  1 omega -111.00  -56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  178.0000  -30.0000 55

  2 omega  -74.00   21.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   98.0000 -116.0000 95

  3 omega  -25.00    7.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -83.0000  117.0000 32

  4 omega  -43.00   41.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   38.0000  150.0000 84

  5 omega  -25.00    0.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -82.0000  -22.0000 25

  6 omega  -43.00   16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   57.0000    0.0000 59

  7 omega  -50.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753    0.0000  -90.0000 95

  8 omega -100.00   -6.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -57.0000 -150.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0511886000
_diffrn_orient_matrix_UB_12      0.0128167000
_diffrn_orient_matrix_UB_13      0.0174437000
_diffrn_orient_matrix_UB_21      -0.0123760000
_diffrn_orient_matrix_UB_22      0.0510637000
_diffrn_orient_matrix_UB_23      0.0170787000
_diffrn_orient_matrix_UB_31      0.0009387000
_diffrn_orient_matrix_UB_32      -0.0249604000
_diffrn_orient_matrix_UB_33      0.0439467000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30072
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.33
_diffrn_reflns_theta_min         3.46
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.1806
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.0556
_refine_diff_density_max         1.696
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         8062
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+3.6502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                5913
_reflns_number_total             8062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503047y_si_002.cif
_cod_data_source_block           cs1905
_cod_depositor_comments
'Adding full bibliography for 4342803--4342804.cif.'
_cod_original_cell_volume        2404.33(8)
_cod_database_code               4342803
_chemical_oxdiff_formula         'C43 H47 N9 O21 Zn4'
_chemical_oxdiff_usercomment     'Mack Whiting/Amanda Morris'