A porous metal-organic framework with dynamic pyrimidine groups exhibiting record high methane storage working capacity.
Li, Bin; Wen, Hui-Min; Wang, Hailong; Wu, Hui; Tyagi, Madhusudan; Yildirim, Taner; Zhou, Wei; Chen, Banglin; Journal of the American Chemical Society 136 (2014) 6207–6210; doi:10.1021/ja501810r

data_4121692
_publ_section_title
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 A porous metal-organic framework with dynamic pyrimidine groups
 exhibiting record high methane storage working capacity.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6207
_journal_page_last               6210
_journal_paper_doi               10.1021/ja501810r
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         '0.11(C180 H72 Cu18 N18 O90), O'
_chemical_formula_sum            'C20 H8 Cu2 N2 O11'
_chemical_formula_weight         579.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-01-07
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.6895(5)
_cell_length_b                   18.6895(5)
_cell_length_c                   37.6886(9)
_cell_measurement_reflns_used    4447
_cell_measurement_temperature    100.00(19)
_cell_measurement_theta_max      28.1360
_cell_measurement_theta_min      3.9000
_cell_volume                     11400.8(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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      100.00(19)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0332838000
_diffrn_orient_matrix_UB_12      0.0364056000
_diffrn_orient_matrix_UB_13      -0.0073712000
_diffrn_orient_matrix_UB_21      0.0284265000
_diffrn_orient_matrix_UB_22      -0.0064289000
_diffrn_orient_matrix_UB_23      0.0100058000
_diffrn_orient_matrix_UB_31      0.0027614000
_diffrn_orient_matrix_UB_32      -0.0235627000
_diffrn_orient_matrix_UB_33      -0.0141258000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            9196
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.72
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    0.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0808
_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^)+(0.1551P)^2^+100.1149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2558
_refine_ls_wR_factor_ref         0.2627
_reflns_number_gt                2110
_reflns_number_total             2452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja501810r_si_002.cif
_cod_data_source_block           UTSA-76
_cod_depositor_comments          'Adding full bibliography for 4121692.cif.'
_cod_database_code               4121692
_chemical_oxdiff_formula         'C1 H1 N1 O1 Cu1'
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Sof: C7(0.5) H7(0.5) N1(0.5) O4(0.125) O5(0.125)
 Fixed Uiso: H3(0.071) H5(0.054) H7(0.078)
 Fixed X: H3(0.4229) H5(0.5666) H7(0.5743) O4(0.6667) O5(0.6667)
 Fixed Y: H3(0.3641) H5(0.4334) H7(0.6115) O4(0.3333) O5(0.3333)
 Fixed Z: H3(0.5769) H5(0.6636) H7(0.5381)
;