[3+2] click chemistry approach to tetrazine containing polymers
Chavez, David E.; Tappan, Bryce C.; Kuehl, Valerie A.; Schmalzer, Andrew M.; Leonard, Philip W.; Wu, Ruilian; Imler, Greg H.; Parrish, Damon A.; RSC Advances 12 (2022) 28490–28493; doi:10.1039/D2RA05339J

data_7245631
_publ_section_title
;
 [3+2] click chemistry approach to tetrazine containing polymers
;
_journal_issue                   44
_journal_name_full               'RSC Advances'
_journal_page_first              28490
_journal_page_last               28493
_journal_paper_doi               10.1039/D2RA05339J
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C8 H6 N4 O2'
_chemical_formula_sum            'C8 H6 N4 O2'
_chemical_formula_weight         190.17
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-29 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.5330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   6.8626(3)
_cell_length_c                   7.5560(4)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.102
_cell_measurement_theta_min      2.450
_cell_volume                     432.93(4)
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;
Bruker SAINT v8.34A (Bruker, 2013), Bruker XPREP v2014/2 (Bruker, 2014)
;
_computing_molecular_graphics    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
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_computing_structure_solution    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Photon 100'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'HELIOS multilayer optics'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         2.439
_diffrn_source                   '1uS microfocus'
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5 (Bruker, 2008)'
_exptl_crystal_colour            'clear orange'
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.190
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_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0512P)^2^+0.0659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                946
_reflns_number_total             1223
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra05339j2.cif
_cod_data_source_block           chav180
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245631
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              48857