How Structure-Directing Cations Tune the Fluorescence of Metal‒Organic Frameworks
Ordonez, Carlos; Fonari, Marina; Lindline, Jennifer; Wei, Qiang; Timofeeva, Tatiana; Crystal Growth & Design 14 (2014) 5452–; doi:10.1021/cg5006133

data_4512008
_publ_section_title
;
 How Structure-Directing Cations Tune the Fluorescence of Metal--Organic
 Frameworks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5452
_journal_paper_doi               10.1021/cg5006133
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C18 H6 O12 Zn2, 2(C10 H16 N)'
_chemical_formula_sum            'C38 H38 N2 O12 Zn2'
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_chemical_name_systematic
; 
 ? 
;
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_cell_angle_gamma                90.00
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_cell_measurement_theta_min      4.13
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_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
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_computing_structure_refinement  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
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_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         4.13
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_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
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_exptl_crystal_F_000             1744
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+1.2097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2980
_reflns_number_total             3930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Zn-BTC-(PhCH2)Me3N.cif
_cod_data_source_block           zn-btc-(phch2)me3n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 4512007--4512019.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3783.3(12)
_cod_original_sg_symbol_H-M      'Pna2(1) '
_cod_database_code               4512008