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_4511962
_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            'C72.67 H40 In2 O21.83'
_chemical_formula_weight         1492.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   44.1252(8)
_cell_length_b                   44.1252(8)
_cell_length_c                   42.2961(9)
_cell_measurement_reflns_used    5717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.54
_cell_volume                     71319(2)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1039
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            440467
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         0.72
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_correction_T_min  0.8680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13476
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.928
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         39539
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.2075
_refine_ls_R_factor_gt           0.1153
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3365
_refine_ls_wR_factor_ref         0.3758
_reflns_number_gt                16292
_reflns_number_total             39539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CCDC989914_revised.cif
_cod_data_source_block           yjp270_0ms_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_sg_symbol_H-M      R-3
_cod_database_code               4511962
_platon_squeeze_void_probe_radius 1.20