3-Bromotetrazine: labelling of macromolecules via monosubstituted bifunctional s-tetrazines
Schnell, Simon D.; Hoff, Lukas V.; Panchagnula, Advaita; Wurzenberger, Maximilian H. H.; Klapötke, Thomas M.; Sieber, Simon; Linden, Anthony; Gademann, Karl; Chemical Science 11 (2020) 3042–3047; doi:10.1039/C9SC06169J

data_1557290
_publ_section_title
;
 3-Bromotetrazine: labelling of macromolecules via monosubstituted
 bifunctional s-tetrazines
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              3042
_journal_page_last               3047
_journal_paper_doi               10.1039/C9SC06169J
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C2 H Cl N4'
_chemical_formula_sum            'C2 H Cl N4'
_chemical_formula_weight         116.52
_chemical_name_systematic        3-chlorotetrazine
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
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'CrysAlisPro, Version 1.171.39.13a (Rigaku Oxford Diffraction, 2017)'
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'CrysAlisPro, Version 1.171.39.13a (Rigaku Oxford Diffraction, 2017)'
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'CrysAlisPro, Version 1.171.39.13a (Rigaku Oxford Diffraction, 2017)'
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_diffrn_detector_type            'Atlas CCD area detector on \k goniostat'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle \k-geometry diffractometer'
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'Oxford Diffraction SuperNova, dual radiation diffractometer'
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
Analytical numeric absorption correction using a multifaceted crystal
model [Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897] 
plus an empirical absorption correction using spherical harmonics, 
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.39.13a (Rigaku Oxford Diffraction, 2016)
;
_exptl_crystal_colour            orange
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.2063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                883
_reflns_number_total             904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc06169j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 1557290--1557295.cif.

 Adding full bibliography for 1557290--1557295.cif.
;
_cod_original_cell_volume        886.67(9)
_cod_database_code               1557290
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.286
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_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              55627