A NbO type microporous metal‒organic framework constructed from a naphthalene derived ligand for CH4and C2H2storage at room temperature
Cai, Jianfeng; Lin, Yichao; Yu, Jiancan; Wu, Chuande; Chen, Liang; Cui, Yuanjing; Yang, Yu; Chen, Banglin; Qian, Guodong; RSC Adv. 4 (2014) 49457–; doi:10.1039/C4RA07219G

data_7218381
_publ_section_title
;
 A NbO type microporous metal--organic framework constructed from a
 naphthalene derived ligand for CH4and C2H2storage at room temperature
;
_journal_issue                   90
_journal_name_full               'RSC Adv.'
_journal_page_first              49457
_journal_paper_doi               10.1039/C4RA07219G
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         Cu2(C26H12O8)2H2O,2(C3H7NO),3(C2H3N),4(H2O)
_chemical_formula_sum            'C38 H47 Cu2 N5 O16'
_chemical_formula_weight         956.90
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.6843(7)
_cell_length_b                   18.6843(7)
_cell_length_c                   38.6052(12)
_cell_measurement_reflns_used    39425
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      1.36
_cell_volume                     11671.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            39425
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4266
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
around 2.0 DMF, 3.0 MeCN and 4.0 H~2~O disordered lattice molecules were removed from the 
formula unit by the SQUEEZE process
;
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0913P)^2^+15.6589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                2144
_reflns_number_total             2626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07219g2.cif
_cod_data_source_block           ZJU-7
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7218381