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_4121467
_publ_section_title
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 Water adsorption in porous metal-organic frameworks and related
 materials.
;
_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
'0.25(C348 O144 Zr24), C O, 2(O), 0.67(C3 N O), 2.5(C2)'
_chemical_formula_sum            'C95 N0.67 O39.67 Zr6'
_chemical_formula_weight         2332.28
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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
_cell_angle_beta                 96.301(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.9651(11)
_cell_length_b                   29.2842(13)
_cell_length_c                   17.3545(9)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.57
_cell_measurement_theta_min      3.02
_cell_volume                     12105.8(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48440
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.659
_diffrn_reflns_theta_min         3.018
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.709
_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-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0688 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.9055.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             4528
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         11691
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1278P)^2^+128.2327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9330
_reflns_number_total             11691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja500330a_si_008.cif
_cod_data_source_block           mof-812
_cod_database_code               4121467
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Rigid bond restraints
 C12, C5, C18, C19, C16, C21B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
2. Uiso/Uaniso restraints and constraints
C12 \\sim C5 \\sim C18 \\sim C19 \\sim C16 \\sim C21B: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
3. Others
 Fixed Sof: O4(0.5) O28(0.5) O1(0.5) O24(0.5) O8(0.5) O1A(0.75) C1F(0.33333)
 C1G(0.33333) C1B(0.33333) N2(0.33333) O7(0.33333) O9(0.5) O10(0.5) O11(0.5)
 O15(0.5) C1C(0.75) O3(0.25) C1I(0.5) C46(0.75)
 Fixed U12: C58(0)
 Fixed U23: C58(0)
 Fixed X: C58(0)
 Fixed Z: C58(-0.25)
4.a Riding coordinates:
 O1A(C1F,C1G,C1B,N2,O7)
;