Control of the charge-transfer interaction between a flexible porous coordination host and aromatic guests by framework isomerism
Takashima, Yohei; Furukawa, Shuhei; Kitagawa, Susumu; CrystEngComm 13 (2011) 3360–; doi:10.1039/c1ce05201b

data_7215293
_publ_section_title
;
 Control of the charge-transfer interaction between a flexible porous
 coordination host and aromatic guests by framework isomerism
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3360
_journal_paper_doi               10.1039/c1ce05201b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C30 H14 N4 O8 S Zn'
_chemical_formula_weight         655.93
_chemical_name_common            Zn_NDI_CID
_chemical_name_systematic
;
Zn_NDI_CID
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2010-05-07T18:52:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.108(7)
_cell_angle_beta                 104.184(5)
_cell_angle_gamma                105.905(6)
_cell_formula_units_Z            2
_cell_length_a                   10.373(6)
_cell_length_b                   11.875(7)
_cell_length_c                   15.088(9)
_cell_measurement_temperature    93(2)
_cell_volume                     1718.1(18)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19158
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         2.326
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1177P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                5156
_reflns_number_total             7742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05201b.txt
_cod_data_source_block           cid
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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        1718.2(17)
_cod_database_code               7215293