A porous lanthanide metal‒organic framework based on a flexible cyclotriphosphazene-functionalized hexacarboxylate exhibiting selective gas adsorption
Ling, Yajing; Jiao, Jingjing; Zhang, Mingxing; Liu, Huimin; Bai, Dongjie; Feng, Yunlong; He, Yabing; CrystEngComm 18 (2016) 6254–; doi:10.1039/C6CE00497K

data_7225811
_publ_section_title
;
 A porous lanthanide metal--organic framework based on a flexible
 cyclotriphosphazene-functionalized hexacarboxylate exhibiting selective
 gas adsorption
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6254
_journal_paper_doi               10.1039/C6CE00497K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C168 H241 Ho4 N27 O59 P6'
_chemical_formula_weight         4428.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-20 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.226(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.8769(5)
_cell_length_b                   23.5103(8)
_cell_length_c                   23.1577(8)
_cell_measurement_reflns_used    168354
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     8478.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'_computing_data_collection'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            168354
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         1.434
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             4536
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_platon_squeeze_details
' The residual electron density of 1341.5 electrons per unit cell was tentatively assigned to 20 DMA and 1 Me2NH2, which were mainly established according to the elemental analysis'
_refine_diff_density_max         2.693
_refine_diff_density_min         -2.719
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.045(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         38907
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+49.6918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                35890
_reflns_number_total             38907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00497k2.cif
_cod_data_source_block           dp
_cod_depositor_comments          'Adding full bibliography for 7225811.cif.'
_cod_database_code               7225811
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.825
_shelx_res_checksum              14362