Ferroelastic-like transition and solvents affect the magnetism of a copper–organic radical one-dimensional coordination polymer
Gao, Yan-Li; Nishihara, Sadafumi; Suzuki, Takashi; Umeo, Kazunori; Inoue, Katsuya; Kurmoo, Mohamedally; Dalton Transactions  (2022) –; doi:10.1039/D2DT00135G

data_7710016
_publ_section_title
;
 Ferroelastic-like transition and solvents affect the magnetism of a
 copper--organic radical one-dimensional coordination polymer
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00135G
_journal_year                    2022
_chemical_formula_sum            'C25 H17 Cu1.5 F18 N2 O8'
_chemical_formula_weight         910.72
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-07-05 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.050(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.458(4)
_cell_length_b                   15.961(4)
_cell_length_c                   17.039(4)
_cell_measurement_reflns_used    9104
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.97
_cell_volume                     3645.8(17)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.1053
_diffrn_reflns_av_sigmaI/netI    0.1199
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30545
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.020
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1802
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.13
_refine_diff_density_max         4.269
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.545
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.545
_refine_ls_R_factor_all          0.2360
_refine_ls_R_factor_gt           0.1522
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4142
_refine_ls_wR_factor_ref         0.4716
_reflns_number_gt                4698
_reflns_number_total             8933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt00135g2.cif
_cod_data_source_block           A85K
_cod_original_cell_volume        3645.9(16)
_cod_original_sg_symbol_H-M      P2/n
_cod_original_formula_sum        'C25 H17 Cu1.50 F18 N2 O8'
_cod_database_code               7710016