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_4346337
_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            'C19 H21 Cu N16 O6'
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_audit_creation_method           SHELXL-2014/7
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_cell_measurement_reflns_used    100
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.48
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
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_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_theta_min         1.945
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
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_exptl_crystal_description       block
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_refine_ls_number_parameters     403
_refine_ls_number_reflns         5951
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_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0855P)^2^+6.7288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1524
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01313_si_002.cif
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_cod_original_cell_volume        2644.8(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4346337
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.708
_shelx_estimated_absorpt_t_max   0.781
_shelx_res_checksum              57873
_shelx_hkl_checksum              86236