Independent Control of Optical and Explosive Properties: Pyrazole-Tetrazine Complexes of First Row Transition Metals.
Myers, Thomas W.; Chavez, David E.; Hanson, Susan K.; Scharff, R. Jason; Scott, Brian L.; Veauthier, Jacqueline M.; Wu, Ruilian; Inorganic chemistry 54 (2015) 8077–8086; doi:10.1021/acs.inorgchem.5b01313

data_4346334
_publ_section_title
;
 Independent Control of Optical and Explosive Properties:
 Pyrazole-Tetrazine Complexes of First Row Transition Metals.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8077
_journal_page_last               8086
_journal_paper_doi               10.1021/acs.inorgchem.5b01313
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C37 H33 B2 F8 Fe N28 O12'
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_space_group_name_Hall           '-P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
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_cell_measurement_reflns_used    100
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.48
_cell_volume                     11041(6)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'rigaku image plates'
_diffrn_measurement_method       'multiple orientation single axis rotation'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         26.871
_diffrn_reflns_theta_min         1.648
_diffrn_source                   'rotating anode'
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_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
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_exptl_crystal_description       block
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_refine_ls_number_reflns         11596
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_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0912
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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^)+(0.0699P)^2^+84.1609P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01313_si_002.cif
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              41572
_shelx_hkl_checksum              23581