Selective anion exchange and tunable luminescent behaviors of metal-organic framework based supramolecular isomers.
Manna, Biplab; Singh, Shweta; Karmakar, Avishek; Desai, Aamod V.; Ghosh, Sujit K.; Inorganic chemistry 54 (2015) 110–116; doi:10.1021/ic501879w

data_4341932
_publ_section_title
;
 Selective anion exchange and tunable luminescent behaviors of
 metal-organic framework based supramolecular isomers.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              110
_journal_page_last               116
_journal_paper_doi               10.1021/ic501879w
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C48 H39 Cd2 Cl4 N16 O16'
_chemical_formula_sum            'C48 H39 Cd2 Cl4 N16 O16'
_chemical_formula_weight         1462.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_beta                 97.747(2)
_cell_angle_gamma                95.351(2)
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_cell_length_a                   15.9139(14)
_cell_length_b                   16.0359(13)
_cell_length_c                   18.0494(16)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.52
_cell_volume                     4336.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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'
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
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_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_correction_T_min  0.9065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
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_platon_squeeze_details
;
;
_refine_diff_density_max         2.004
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_refine_ls_extinction_coef       0.00006(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.949
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_refine_ls_number_reflns         21654
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0682P)^2^+17.1530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                17514
_reflns_number_total             21654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501879w_si_003.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341931--4341932.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341932