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_4330575
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.552(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3475(12)
_cell_length_b                   12.8619(14)
_cell_length_c                   12.4521(13)
_cell_measurement_reflns_used    6116
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.41
_cell_volume                     1639.6(3)
_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      300(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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21057
_diffrn_reflns_theta_full        30.72
_diffrn_reflns_theta_max         30.72
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_description       prism
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_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^+0.25P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                3252
_reflns_number_total             5033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic300814w_si_001_4.cif
_cod_data_source_block           IV_beta3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4330575