Regulating signal enhancement with coordination-coupled deprotonation of a hydrazone switch
Foy, Justin T.; Ray, Debdas; Aprahamian, Ivan; Chem. Sci. 6 (2015) 209–; doi:10.1039/C4SC02882A

data_1517834
_publ_section_title
;
 Regulating signal enhancement with coordination-coupled deprotonation of
 a hydrazone switch
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              209
_journal_paper_doi               10.1039/C4SC02882A
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C16 H15 N5 O2'
_chemical_formula_sum            'C16 H15 N5 O2'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_formula_units_Z            4
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_cell_length_c                   14.7356(10)
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_cell_volume                     1499.61(18)
_computing_cell_refinement       'APEX2 (BRUKER, V2010.11-3, 2010)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT (BRUKER, V7.68A, 2010)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_refinement
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 836.6
_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       '\w,and/f 0.5 deg'
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -17
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.9635
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0453
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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^)+(0.0484P)^2^+0.9576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                2280
_reflns_number_total             2739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc02882a2.cif
_cod_data_source_block           publication_text2
_cod_depositor_comments
;
  Moved the _audit_creation_method data item out of the loop.

  Antanas Vaitkus,
  2019-03-01

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 1517834--1517835.cif.
;
_cod_original_sg_symbol_Hall     'P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1517834
_contact_crystallographer_name   'Richard Staples'
_contact_crystallographer_email  staples@chemistry.msu.com