Design and synthesis of luminescent porous coordination polymers for chromaticity modulation, sensing of nitrobenzene and iodine encapsulation
Wang, Haijun; Cheng, Fujun; Zou, Changchang; Li, Qianqian; Hua, Yinying; Duan, Jingui; Jin, Wanqin; CrystEngComm 18 (2016) 5639–; doi:10.1039/C6CE00960C

data_7225483
_publ_section_title
;
 Design and synthesis of luminescent porous coordination polymers for
 chromaticity modulation, sensing of nitrobenzene and iodine encapsulation
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5639
_journal_paper_doi               10.1039/C6CE00960C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C27 H19 O8 Tb'
_chemical_formula_weight         630.34
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-18 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.683(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.145(7)
_cell_length_b                   14.296(3)
_cell_length_c                   13.771(2)
_cell_measurement_temperature    296(2)
_cell_volume                     8125(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28726
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         0.987
_exptl_absorpt_coefficient_mu    1.770
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     532
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0590P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5047
_reflns_number_total             7200
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00960c2.cif
_cod_data_source_block           as
_cod_depositor_comments
'Adding full bibliography for 7225479--7225485.cif.'
_cod_database_code               7225483
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.901
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-2
_shelx_res_checksum              37190