Novel ferrocene-based 1,2,3-triazolyl compounds: Synthesis, anti-migration properties and catalytic effects on oxidizers during combustion
Cheng, Wenqian; Shi, Xiaoling; Zhang, Yu; Jian, Yajun; Zhang, Guofang; Inorganica Chimica Acta 502 (2020) 119374–; doi:10.1016/j.ica.2019.119374

data_1565421
_publ_section_title
;
 Novel ferrocene-based 1,2,3-triazolyl compounds: Synthesis,
 anti-migration properties and catalytic effects on oxidizers during
 combustion
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119374
_journal_paper_doi               10.1016/j.ica.2019.119374
_journal_volume                  502
_journal_year                    2020
_chemical_formula_sum            'C37 H34 Cl2 Fe2 N6 O4'
_chemical_formula_weight         809.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.257(7)
_cell_angle_beta                 114.876(7)
_cell_angle_gamma                104.537(7)
_cell_formula_units_Z            2
_cell_length_a                   12.137(3)
_cell_length_b                   12.766(2)
_cell_length_c                   13.384(3)
_cell_measurement_reflns_used    13596
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.72
_cell_volume                     1746.2(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20255
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.119
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.7038
_refine_diff_density_max         1.958
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+4.4272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6172
_reflns_number_total             6796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            16.cif
_cod_data_source_block           1
_cod_original_cell_volume        1746.2(6)
_cod_database_code               1565421
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.904
_shelx_res_checksum              45975
_shelx_hkl_checksum              56296