Thermally induced crystal-to-crystal transformations accompanied by changes in the magnetic properties of a CuII-p-hydroquinonate polymer
Phan, Ngoc Hien; Halasz, Ivan; Opahle, Ingo; Alig, Edith; Fink, Lothar; Bats, Jan W.; Cong, Pham Thanh; Lerner, Hans-Wolfram; Sarkar, Biprajit; Wolf, Bernd; Jeschke, Harald O.; Lang, Michael; Valentí, Roser; Dinnebier, Robert; Wagner, Matthias; CrystEngComm 13 (2011) 391–; doi:10.1039/c0ce00367k

data_7205327
_publ_section_title
;
 Thermally induced crystal-to-crystal transformations accompanied by
 changes in the magnetic properties of a CuII-p-hydroquinonate polymer
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              391
_journal_paper_doi               10.1039/c0ce00367k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C28 H34 Cu2 N6 O4, 2(C F3 S O3)'
_chemical_formula_sum            'C30 H34 Cu2 F6 N6 O10 S2'
_chemical_formula_weight         943.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 97.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8327(16)
_cell_length_b                   19.556(4)
_cell_length_c                   12.624(3)
_cell_measurement_reflns_used    126
_cell_measurement_temperature    164(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1915.7(7)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      164(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_av_sigmaI/netI    0.1962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23637
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         221
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7380
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.055P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                4256
_reflns_number_total             7380
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            C0CE00367K.TXT
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7205327