Synthesis, structure and gas adsorption properties of a stable microporous Cu-based metal‒organic framework assembled from a T-shaped pyridyl dicarboxylate ligand
Wang, Di; Sun, Libo; Liu, Yuchuan; Du, Jianfeng; Wang, Shun; Song, Xiaowei; Liang, Zhiqiang; RSC Adv. 7 (2017) 17697–; doi:10.1039/C7RA01125C

data_7227917
_publ_section_title
;
 Synthesis, structure and gas adsorption properties of a stable
 microporous Cu-based metal--organic framework assembled from a T-shaped
 pyridyl dicarboxylate ligand
;
_journal_issue                   29
_journal_name_full               'RSC Adv.'
_journal_page_first              17697
_journal_paper_doi               10.1039/C7RA01125C
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C19 H11 Cu N O4'
_chemical_formula_weight         380.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-30 deposited with the CCDC.
2017-03-12 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                   18.9711(9)
_cell_length_b                   18.9711(9)
_cell_length_c                   44.954(2)
_cell_measurement_temperature    296(2)
_cell_volume                     14011.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0291
_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       53
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            30455
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.714
_exptl_crystal_density_diffrn    0.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3474
_refine_diff_density_max         2.212
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1440P)^2^+33.0456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2315
_reflns_number_gt                4546
_reflns_number_total             5645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra01125c2.cif
_cod_data_source_block           pp
_cod_original_cell_volume        14011.3(11)
_cod_database_code               7227917