Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design.
Calbo, Joaquín; Weston, Claire E.; White, Andrew J. P.; Rzepa, Henry S.; Contreras-García, Julia; Fuchter, Matthew J.; Journal of the American Chemical Society 139 (2017) 1261–1274; doi:10.1021/jacs.6b11626

data_4125842
_publ_section_title
;
 Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1261
_journal_page_last               1274
_journal_paper_doi               10.1021/jacs.6b11626
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C9 H9 N5'
_chemical_formula_sum            'C9 H9 N5'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_formula_units_Z            4
_cell_length_a                   9.2667(6)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.5430
_cell_measurement_theta_min      3.1320
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_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
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_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.811
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_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_max         28.169
_diffrn_reflns_theta_min         2.844
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.087
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_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       blocks
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.1257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1452
_reflns_number_total             1897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11626_si_002.cif
_cod_data_source_block           3tri
_cod_database_code               4125842
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              30351
_shelx_hkl_checksum              71554