Crucial Role of Paramagnetic Ligands for Magnetostructural Anomalies in "Breathing Crystals"
Evgeny V. Tretyakov; Svyatoslav E. Tolstikov; Anastasiya O. Suvorova; Aleksey V. Polushkin; Galina V. Romanenko; Artem S. Bogomyakov; Sergey L. Veber; Matvey V. Fedin; Dmitry V. Stass; Edward Reijerse; Wolfgang Lubitz; Ekaterina M. Zueva; Victor I. Ovcharenko; Inorganic Chemistry 51 (2012) 9385–9394; doi:10.1021/ic301149e

data_4330214
_publ_section_title
;
 Crucial Role of Paramagnetic Ligands for Magnetostructural Anomalies in
 "Breathing Crystals"
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9385
_journal_page_last               9394
_journal_paper_doi               10.1021/ic301149e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C22.5 H24 Cu F12 N2 O5'
_chemical_formula_weight         693.98
_chemical_name_systematic
; 
 ? 
;
_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                73.404(4)
_cell_angle_beta                 74.656(3)
_cell_angle_gamma                68.615(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9180(5)
_cell_length_b                   11.9412(7)
_cell_length_c                   14.8834(9)
_cell_measurement_reflns_used    2425
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      21.09
_cell_measurement_theta_min      2.54
_cell_volume                     1391.30(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(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  0.1240
_diffrn_reflns_av_sigmaI/netI    0.1953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19859
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_correction_T_min  0.7993
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light_green
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       needle
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0082(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6773
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.1765
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                2597
_reflns_number_total             6773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301149e_si_002_30.cif
_cod_data_source_block           63as
_cod_original_cell_volume        1391.30(14)
_cod_original_formula_sum        'C22.50 H24 Cu F12 N2 O5'
_cod_database_code               4330214