Water adsorption in porous metal-organic frameworks and related materials.
Furukawa, Hiroyasu; Gándara, Felipe; Zhang, Yue-Biao; Jiang, Juncong; Queen, Wendy L.; Hudson, Matthew R.; Yaghi, Omar M.; Journal of the American Chemical Society 136 (2014) 4369–4381; doi:10.1021/ja500330a

data_4121465
_publ_section_title
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 Water adsorption in porous metal-organic frameworks and related
 materials.
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_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4369
_journal_page_last               4381
_journal_paper_doi               10.1021/ja500330a
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C62 H36 O36 Zr6'
_chemical_formula_sum            'C62 H36 O36 Zr6'
_chemical_formula_weight         1904.23
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6766(6)
_cell_length_b                   14.6766(6)
_cell_length_c                   28.0033(10)
_cell_measurement_reflns_used    9571
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.44
_cell_volume                     6032.0(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon-100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Goebel Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            41321
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.44
_diffrn_source                   'micro-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.5485
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorles
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3504
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         3043
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0519
_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^)+(0.1101P)^2^+19.5176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                2653
_reflns_number_total             3043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja500330a_si_009.cif
_cod_data_source_block           MOF-841
_cod_database_code               4121465
_shelxl_version_number           2013-4
_olex2_refinement_description
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1. Others
 Fixed Sof: O1B(0.5) O1A(0.5) O1(0.13) C9(0.25) O6(0.25) C10(0.25)
 Fixed U12: Zr1(0) C8(0)
 Fixed U13: Zr1(0) Zr2(0) C8(0) O5(0) O4(0) O1(0) O6(0)
 Fixed U23: Zr1(0) Zr2(0) C8(0) O5(0) O4(0) O1(0) O6(0)
 Fixed Uiso: H3(0.065) H4(0.057) H6(0.045) H7(0.047)
 Fixed X: Zr1(0) C8(0.5) H3(0.204) H4(0.3226) H6(0.4885) H7(0.3699)
 Fixed Y: Zr1(0) C8(0) H3(-0.0333) H4(-0.0569) H6(0.1019) H7(0.1254)
 Fixed Z: Zr2(0) C8(0.25) O5(0) O4(0) H3(0.1973) H4(0.2518) H6(0.1714)
 H7(0.1169)
;