Encapsulation of Various Guests by an Anionic In-Metal‒Organic Framework Containing Tritopic BTB Ligand: Crystal Structure of Reichardt’s Dye Captured in an In-Metal‒Organic Framework
Cho, Eun-Young; Gu, Ja-Min; Choi, In-Hwan; Kim, Wan-Seok; Hwang, Yong-Kyung; Huh, Seong; Kim, Sung-Jin; Kim, Youngmee; Crystal Growth & Design 14 (2014) 5026–; doi:10.1021/cg5005837

data_4511961
_publ_section_title
;
 Encapsulation of Various Guests by an Anionic In-Metal--Organic Framework
 Containing Tritopic BTB Ligand: Crystal Structure of Reichardt&#x2019;s
 Dye Captured in an In-Metal--Organic Framework
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5026
_journal_paper_doi               10.1021/cg5005837
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C185 H75 In4 N O34'
_chemical_formula_weight         3314.74
_chemical_name_systematic
; 
 ? 
;
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_cell_formula_units_Z            9
_cell_length_a                   45.597(6)
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_cell_measurement_reflns_used    4112
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.21
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -40
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_diffrn_reflns_limit_k_min       -59
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_diffrn_reflns_theta_min         0.72
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.9393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14940
_exptl_crystal_size_max          0.20
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_refine_diff_density_max         0.900
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1237P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.3075
_reflns_number_gt                6578
_reflns_number_total             38108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CCDC988834_revised.cif
_cod_data_source_block           ye140sadr-3s_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4511961--4511963.cif.
;
_cod_original_cell_volume        73314(21)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4511961
_platon_squeeze_void_probe_radius 1.20