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_4346339
_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            'C16 H23 Cu F6 N14 O0.5 P'
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_space_group_name_Hall           '-C 2yc'
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_cell_length_c                   18.396(4)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.84
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_computing_cell_refinement       'rigaku crystal clear 2.0'
_computing_data_collection       'rigaku crystal clear 2.0'
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_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_measurement_device_type  'rigaku raxis iv'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.984
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   numerical
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_exptl_crystal_colour            purple
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_exptl_crystal_F_000             2552
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_exptl_crystal_size_mid          0.240
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0873
_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^)+(0.1949P)^2^+0.7812P] 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
_cod_data_source_block           twm9
_cod_original_cell_volume        5098.7(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C16 H23 Cu F6 N14 O0.50 P'
_cod_database_code               4346339
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.817
_shelx_res_checksum              95224
_shelx_hkl_checksum              13235