A metal‒organic framework based on cyclotriphosphazene-functionalized hexacarboxylate for selective adsorption of CO2and C2H6over CH4at room temperature
Ling, Yajing; Song, Chengling; Feng, Yunlong; Zhang, Mingxing; He, Yabing; CrystEngComm 17 (2015) 6314–; doi:10.1039/C5CE00930H

data_7221527
_publ_section_title
;
 A metal--organic framework based on cyclotriphosphazene-functionalized
 hexacarboxylate for selective adsorption of CO2and C2H6over CH4at room
 temperature
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6314
_journal_paper_doi               10.1039/C5CE00930H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C42 H0 Cl0 Cu3 N3 O21 P3'
_chemical_formula_weight         1165.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-21 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                93.228(6)
_cell_angle_beta                 100.746(9)
_cell_angle_gamma                98.776(6)
_cell_formula_units_Z            2
_cell_length_a                   12.6305(12)
_cell_length_b                   14.5753(7)
_cell_length_c                   22.114(3)
_cell_measurement_temperature    100
_cell_volume                     3937.7(7)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1860
_diffrn_reflns_av_sigmaI/netI    0.2491
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41838
_diffrn_reflns_theta_full        74.73
_diffrn_reflns_theta_max         74.73
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  21.966
_exptl_absorpt_correction_T_min  2.1075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         5.647
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         15694
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.2527
_refine_ls_R_factor_gt           0.1921
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_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          0.4431
_refine_ls_wR_factor_ref         0.4910
_reflns_number_gt                5630
_reflns_number_total             15694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00930h2.cif
_cod_data_source_block           6ppcu871-3
_cod_depositor_comments          'Adding full bibliography for 7221527.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7221527