A nitro-decorated NbO-type metal‒organic framework with a highly selective CO2 uptake and CH4 storage capacity
Zhang, Mingxing; Wang, Qian; Lu, Zhiyong; Liu, Huiyan; Liu, Wenlong; Bai, Junfeng; CrystEngComm 16 (2014) 6287–; doi:10.1039/c4ce00202d

data_7214469
_publ_section_title
;
 A nitro-decorated NbO-type metal--organic framework with a highly
 selective CO2 uptake and CH4 storage capacity
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6287
_journal_paper_doi               10.1039/c4ce00202d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C22 H13 Cu2 N O12'
_chemical_formula_weight         608.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.4898(11)
_cell_length_b                   18.4898(11)
_cell_length_c                   38.7266(19)
_cell_measurement_reflns_used    9426
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.45
_cell_volume                     11465.8(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.3916
_diffrn_reflns_av_sigmaI/netI    0.1391
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            29055
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.8391
_exptl_absorpt_correction_T_min  0.7515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2718
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         2.218
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.449
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2481
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.448
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.1208
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3356
_refine_ls_wR_factor_ref         0.3522
_reflns_number_gt                2089
_reflns_number_total             2481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00202d2.cif
_cod_data_source_block           123
_cod_depositor_comments          'Adding full bibliography for 7214469.cif.'
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7214469