A robust two-dimensional zirconium-based luminescent coordination polymer built on a V-shaped dicarboxylate ligand for vapor phase sensing of volatile organic compounds.
Du, Pei-Yao; Lustig, William P.; Teat, Simon J.; Gu, Wen; Liu, Xin; Li, Jing; Chemical communications (Cambridge, England) 54 (2018) 8088–8091; doi:10.1039/c8cc03496f

data_7121865
_publ_section_title
;
 A robust two-dimensional zirconium-based luminescent coordination polymer
 built on a V-shaped dicarboxylate ligand for vapor phase sensing of
 volatile organic compounds.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8088
_journal_page_last               8091
_journal_paper_doi               10.1039/c8cc03496f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C57.18 H44.44 O40 S4 Zr6'
_chemical_formula_weight         2047.15
_chemical_name_common            Zr6(sdba)4(\m3-O)4(\m3-OH)4(HCOO)4(H2O)4
_chemical_name_systematic        LMOF-601
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-23 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_exptl_absorpt_coefficient_mu    0.647
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.932
_exptl_crystal_description       plate
_exptl_crystal_F_000             4046
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
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_exptl_crystal_size_min          0.005
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_refine_diff_density_min         -0.478
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2531
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_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0490
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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^)+(0.0579P)^2^+46.7188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2093
_reflns_number_total             2531
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 7121865.cif.'
_cod_original_cell_volume        14588.2(9)
_cod_database_code               7121865
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              31425
_shelx_fab_checksum              17861