A New NbO Type Metal-Organic Framework for High Acetylene and Methane Storage
Duan, Xing; Wang, Huizhen; Cui, Yuanjing; Yang, Yu; Wang, Zhiyu; Chen, Banglin; Qian, Guodong; RSC Adv.  (2015) –; doi:10.1039/C5RA14633J

data_7222382
_publ_section_title
;
 A New NbO Type Metal-Organic Framework for High Acetylene and Methane
 Storage
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA14633J
_journal_year                    2015
_chemical_formula_sum            'C13 H6 Cu N0 O5'
_chemical_formula_weight         305.72
_chemical_name_systematic        ZJU-9
_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 :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-07-13 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                120
_cell_formula_units_Z            18
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_cell_measurement_temperature    296(2)
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_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.2433
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            40869
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.077
_diffrn_reflns_theta_min         1.524
_exptl_absorpt_coefficient_mu    0.839
_exptl_crystal_colour            blue
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.260
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_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     100
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1439P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1489
_reflns_number_total             2861
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           d_sq
_cod_original_cell_volume        11788(2)
_cod_database_code               7222382
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