Energetic Chromophores: Low-Energy Laser Initiation in Explosive Fe(II) Tetrazine Complexes.
Myers, Thomas W.; Bjorgaard, Josiah A.; Brown, Kathryn E.; Chavez, David E.; Hanson, Susan K.; Scharff, R. Jason; Tretiak, Sergei; Veauthier, Jacqueline M.; Journal of the American Chemical Society 138 (2016) 4685–4692; doi:10.1021/jacs.6b02155

data_4130311
_publ_section_title
;
 Energetic Chromophores: Low-Energy Laser Initiation in Explosive Fe(II)
 Tetrazine Complexes.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4685
_journal_page_last               4692
_journal_paper_doi               10.1021/jacs.6b02155
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C21 H24 Cl2 Fe N24 O8'
_chemical_formula_weight         867.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 115.966(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.211(4)
_cell_length_b                   8.6644(16)
_cell_length_c                   21.347(4)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.84
_cell_volume                     3527.1(11)
_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_data_collection       'bruker apex'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36630
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.577
_diffrn_reflns_theta_min         1.805
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7346
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+4.9514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6155
_reflns_number_total             7346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b02155_si_002.cif
_cod_data_source_block           TWM2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4130311
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.922
_shelx_res_checksum              81120
_shelx_hkl_checksum              82657