A NbO-type metal-organic framework exhibiting high deliverable capacity for methane storage
Chengling Song; Yajing Ling; Yunlong Feng; Wei Zhou; Taner Yildirim; Yabing He; Chem.Commun. 51 (2015) 8508–; doi:10.1039/C5cc01055A

data_7117143
_publ_section_title
;
 A NbO-type metal-organic framework exhibiting high deliverable capacity
 for methane storage
;
_journal_name_full               Chem.Commun.
_journal_page_first              8508
_journal_paper_doi               10.1039/C5cc01055A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C12 H5 Cu O5, 3(C3 H7 N O), 3.5(H2 O)'
_chemical_formula_sum            'C21 H33 Cu N3 O11.5'
_chemical_formula_weight         575
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_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_method           SHELXL-97
_audit_update_record
;
2015-04-08 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   18.4830(17)
_cell_length_b                   18.4830(17)
_cell_length_c                   46.758(11)
_cell_measurement_temperature    150
_cell_volume                     13833(4)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4795
_diffrn_reflns_av_unetI/netI     0.2103
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            35186
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  21.966
_exptl_absorpt_correction_T_min  2.1075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
?
;
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3006
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.1081
_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^)+(0.1320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2625
_refine_ls_wR_factor_ref         0.2771
_reflns_number_gt                1923
_reflns_number_total             3006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01055a2.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      r-3m
_cod_database_code               7117143