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_4346335
_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            'C29 H27 Fe N28 O6'
_chemical_formula_weight         919.63
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_cell_angle_alpha                90
_cell_angle_beta                 105.338(3)
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_cell_length_b                   12.648(2)
_cell_length_c                   19.932(4)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.48
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_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick, 2014)'
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_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0403
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_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_min         2.662
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.874
_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_restraints     9
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0970
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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^)+(0.0786P)^2^+27.2482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01313_si_002.cif
_cod_data_source_block           TWM5
_cod_original_cell_volume        4491.1(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4346335
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.901
_shelx_res_checksum              22908
_shelx_hkl_checksum              35110