Highly Flexible Molecule "Chameleon": Reversible Thermochromism and Phase Transitions in Solid Copper(II) Diiminate Cu[CF3-C(NH)-CF=C(NH)-CF3]2
Victor N. Khrustalev; Svetlana O. Kostenko; Mikhail I. Buzin; Alexander A. Korlyukov; Yan V. Zubavichus; Michael A. Kurykin; Mikhail Yu. Antipin; Inorganic Chemistry 51 (2012) 10590–10602; doi:10.1021/ic300814w

data_4330574
_publ_section_title
;
 Highly Flexible Molecule "Chameleon": Reversible Thermochromism and Phase
 Transitions in Solid Copper(II) Diiminate Cu[CF3-C(NH)-CF=C(NH)-CF3]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10590
_journal_page_last               10602
_journal_paper_doi               10.1021/ic300814w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C10 H4 Cu F14 N4'
_chemical_formula_sum            'C10 H4 Cu F14 N4'
_chemical_formula_weight         509.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                86.992(3)
_cell_angle_beta                 89.995(3)
_cell_angle_gamma                67.385(2)
_cell_formula_units_Z            4
_cell_length_a                   10.6799(15)
_cell_length_b                   12.1418(16)
_cell_length_c                   12.9618(19)
_cell_measurement_reflns_used    1709
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.47
_cell_volume                     1549.1(4)
_computing_cell_refinement       'SAINTPlus, v. 6.2 (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINTPlus, v. 6.2 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15713
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0508
_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^)+(0.063P)^2^+3.66P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                4853
_reflns_number_total             7367
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic300814w_si_001_3.cif
_cod_data_source_block           III_beta2
_cod_database_code               4330574