A new mfj-type metal‒organic framework constructed from a methoxyl derived V-shaped ligand and its H2, CO2 and CH4 adsorption properties
Du, Liting; Lu, Zhiyong; Xu, Li; Zhang, Jinchi; RSC Adv. 7 (2017) 21268–; doi:10.1039/C7RA02122D

data_7228085
_publ_section_title
;
 A new mfj-type metal--organic framework constructed from a methoxyl
 derived V-shaped ligand and its H2, CO2 and CH4 adsorption properties
;
_journal_issue                   34
_journal_name_full               'RSC Adv.'
_journal_page_first              21268
_journal_paper_doi               10.1039/C7RA02122D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C69 H36 Cu6 O33 '
_chemical_formula_sum            'C69 H36 Cu6 O33'
_chemical_formula_weight         1774.28
_chemical_name_common            NJFU-3
_chemical_name_systematic        NJFU-3
_chemical_properties_physical    ', Moisture-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-15 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.742(3)
_cell_length_b                   33.475(3)
_cell_length_c                   18.4621(19)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.28
_cell_volume                     15291(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1326
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19534
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         2.286
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_exptl_absorpt_coefficient_mu    0.862
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.771
_exptl_crystal_description       pyramid-shaped
_exptl_crystal_F_000             3552
_exptl_crystal_preparation       ', Gases adsorption properties'
_exptl_crystal_recrystallization_method 'solvothermal reaction'
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.482(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         18616
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1135P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                12328
_reflns_number_total             19534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra02122d2.cif
_cod_data_source_block           c222_a
_cod_original_formula_sum        'C69 H36 Cu6 O33 '
_cod_database_code               7228085
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              13140