Assemblies of metal‒organic frameworks based on a tetrapodal linker for luminescence sensing of tetrahydrofuran
Gao, Chao-Ying; Wang, Dan; Li, Jian-Ping; Wang, Yuan; Yang, Weiting; CrystEngComm 18 (2016) 2857–; doi:10.1039/C6CE00169F

data_7224603
_publ_section_title
;
 Assemblies of metal--organic frameworks based on a tetrapodal linker for
 luminescence sensing of tetrahydrofuran
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2857
_journal_paper_doi               10.1039/C6CE00169F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C80 H54 N4 O18 Si2 Zn3'
_chemical_formula_weight         1611.56
_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
;
2015-10-19 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                72.094(3)
_cell_angle_beta                 76.795(3)
_cell_angle_gamma                86.411(3)
_cell_formula_units_Z            1
_cell_length_a                   10.2549(12)
_cell_length_b                   11.3783(13)
_cell_length_c                   16.1872(18)
_cell_measurement_temperature    296(2)
_cell_volume                     1749.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11150
_diffrn_reflns_theta_full        26.15
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.6489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                4316
_reflns_number_total             6924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00169f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224603--7224607.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224603