Structural diversities and gas adsorption properties of a family of rod-packing lanthanide‒organic frameworks based on cyclotriphosphazene-functionalized hexacarboxylate derivatives
Bai, Dongjie; Wang, Yao; He, Minghui; Gao, Xiaoxia; He, Yabing; Inorganic Chemistry Frontiers 5 (2018) 2227–; doi:10.1039/C8QI00575C

data_4349875
_publ_section_title
;
 Structural diversities and gas adsorption properties of a family of
 rod-packing lanthanide--organic frameworks based on
 cyclotriphosphazene-functionalized hexacarboxylate derivatives
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2227
_journal_paper_doi               10.1039/C8QI00575C
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C49 H39 Ho2 N3 O27 P3'
_chemical_formula_weight         1524.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-19 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.943(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   24.5135(7)
_cell_length_c                   26.5196(8)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      0.99
_cell_volume                     8937.6(5)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_max       34
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_diffrn_reflns_theta_max         27.617
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.869
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_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            block
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_exptl_crystal_size_min          0.100
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+8.0745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
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_reflns_number_gt                17985
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           zjnu-63
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349875
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.835
_shelx_res_checksum              44358
_shelx_hkl_checksum              63322
_platon_squeeze_void_probe_radius 1.20