Crystal structure of [bis(2-aminoethyl-κ<i>N</i>)(2-{[4-(trifluoromethyl)benzylidene]amino}ethyl)amine-κ<i>N</i>]dichloridocopper(II)
Bussey, Katherine A.; Cavalier, Annie R.; Mraz, Margaret E.; Holderread, Ashley S.; Oshin, Kayode D.; Oliver, Allen G.; Zeller, Matthias; Acta Crystallographica Section E 72 (2016) 83–86; doi:10.1107/S2056989015024147

data_2241435
_publ_section_title
;
 Crystal structure of
 [bis(2-aminoethyl-\k<i>N</i>)(2-{[4-(trifluoromethyl)benzylidene]amino}ethyl)amine-\k<i>N</i>]dichloridocopper(II)
;
_journal_coeditor_code           PK2570
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              83
_journal_page_last               86
_journal_paper_doi               10.1107/S2056989015024147
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu Cl2 (C14 H21 F3 N4)]'
_chemical_formula_moiety         'C14 H21 Cl2 Cu1 F3 N4'
_chemical_formula_sum            'C14 H21 Cl2 Cu F3 N4'
_chemical_formula_weight         436.795
_chemical_name_systematic
'[Bis(2-aminoethyl-\k<i>N</i>)(2-{[4-(trifluoromethyl)benzylidene]amino}ethyl)amine-\k<i>N</i>]dichloridocopper(II)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                73.110(3)
_cell_angle_beta                 75.530(2)
_cell_angle_gamma                89.010(2)
_cell_formula_units_Z            4
_cell_length_a                   9.8506(6)
_cell_length_b                   11.0603(7)
_cell_length_c                   17.8574(12)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3331
_cell_measurement_theta_min      2.4661
_cell_volume                     1799.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2007) and <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009), publCIF (Westrip,
2010) and
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         2.466
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.738
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0731
_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^)+(0.0341P)^2^+8.3032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                7063
_reflns_number_total             8937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2570sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2241435.cif.

 Adding full bibliography for 2241435.cif.
;
_cod_original_formula_sum        'C14 H21 Cl2 Cu1 F3 N4'
_cod_database_code               2241435
_cod_database_fobs_code          2241435
_shelx_estimated_absorpt_t_min   0.655
_shelx_estimated_absorpt_t_max   0.927
_shelx_hkl_checksum              54310
_shelx_res_checksum              59191