A new copper(II) chelate complex with polyamines as fire retardant and epoxy hardener: Synthesis, crystal and electronic structure, and thermal behavior of (ethylenediamine-N,N′)-(diethylenetriamine-N,N′,N″)-copper(II) hexafluoridosilicate
Lavrenyuk, Helen; Mykhalichko, Borys; Dziuk, Błażej; Olijnyk, Volodymyr; Mykhalichko, Oleg; Arabian Journal of Chemistry 13 (2020) 3060–3069; doi:10.1016/j.arabjc.2018.08.014

data_1566110
_publ_section_title
;
 A new copper(II) chelate complex with polyamines as fire retardant and
 epoxy hardener: Synthesis, crystal and electronic structure, and thermal
 behavior of
 (ethylenediamine-N,N&#x2032;)-(diethylenetriamine-N,N&#x2032;,N&#x2033;)-copper(II)
 hexafluoridosilicate
;
_journal_issue                   1
_journal_name_full               'Arabian Journal of Chemistry'
_journal_page_first              3060
_journal_page_last               3069
_journal_paper_doi               10.1016/j.arabjc.2018.08.014
_journal_volume                  13
_journal_year                    2020
_chemical_formula_sum            'C6 H21 Cu F6 N5 Si'
_chemical_formula_weight         368.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.460(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9945(4)
_cell_length_b                   9.6067(3)
_cell_length_c                   15.7357(8)
_cell_measurement_reflns_used    3490
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      3.10
_cell_volume                     1359.24(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       \w--scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1888
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3490
_diffrn_reflns_theta_full        29.53
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  0.8437
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                1897
_reflns_number_total             3490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            AJC-2020-13-3060.cif
_cod_data_source_block           76
_cod_database_code               1566110