Ionic liquids used for synthesis of supramolecular isomeric open-frameworks as photocatalysts for visible-light-driven degradation of organic dyes
Ji, Wen-Juan; Hu, Man-Cheng; Li, Shu-Ni; Jiang, Yu-Cheng; Zhai, Quan-Guo; CrystEngComm 16 (2014) 3474–; doi:10.1039/c4ce00014e

data_7215067
_publ_section_title
;
 Ionic liquids used for synthesis of supramolecular isomeric
 open-frameworks as photocatalysts for visible-light-driven degradation of
 organic dyes
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3474
_journal_paper_doi               10.1039/c4ce00014e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C34 H30 N4 O16 Zn3'
_chemical_formula_sum            'C34 H30 N4 O16 Zn3'
_chemical_formula_weight         946.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2823(19)
_cell_length_b                   17.776(3)
_cell_length_c                   27.245(3)
_cell_measurement_reflns_used    25941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0724
_cell_volume                     6917.0(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60831
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.50
_platon_squeeze_details
;
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+22.1056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                5967
_reflns_number_total             6292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00014e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        6917.2(16)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7215067