Laser Initiation of Fe(II) Complexes of 4-Nitro-pyrazolyl Substituted Tetrazine Ligands.
Myers, Thomas W.; Brown, Kathryn E.; Chavez, David E.; Scharff, R. Jason; Veauthier, Jacqueline M.; Inorganic chemistry 56 (2017) 2297–2303; doi:10.1021/acs.inorgchem.6b02998

data_4345085
_publ_section_title
;
 Laser Initiation of Fe(II) Complexes of 4-Nitro-pyrazolyl Substituted
 Tetrazine Ligands.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2297
_journal_page_last               2303
_journal_paper_doi               10.1021/acs.inorgchem.6b02998
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C14 H14 Cl2 Fe N18 O12'
_chemical_formula_weight         753.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.280(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.017(3)
_cell_length_b                   12.597(4)
_cell_length_c                   13.612(4)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.54
_cell_volume                     1352.6(8)
_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_data_collection       'Rigaku crystal clear 2.0'
_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      170(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'image plates'
_diffrn_measurement_method       'single axis rotation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.2288
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            2110
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.353
_diffrn_reflns_theta_min         3.047
_diffrn_source                   'rotating Mo anode'
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.2051
_refine_ls_R_factor_gt           0.1053
_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^)+(0.1915P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2530
_refine_ls_wR_factor_ref         0.3491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                860
_reflns_number_total             2110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02998_si_002.cif
_cod_data_source_block           shelx_a
_cod_depositor_comments          'Adding full bibliography for 4345085.cif.'
_cod_database_code               4345085
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.848
_shelx_res_checksum              14634
_shelx_hkl_checksum              62753