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_4330572
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1027(5)
_cell_length_b                   9.7053(6)
_cell_length_c                   9.4485(6)
_cell_measurement_reflns_used    5343
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.20
_cell_measurement_theta_min      3.01
_cell_volume                     742.98(8)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9140
_diffrn_reflns_theta_full        30.18
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_description       prism
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0208
_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^)+(0.0290P)^2^+0.3480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                2046
_reflns_number_total             2169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic300814w_si_001_1.cif
_cod_data_source_block           I_alpha1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4330572