Field-Induced Ferromagnetism and Multiferroic Behavior in End-on Pseudohalide-Bridged Dinuclear Copper(II) Complexes with Tridentate Schiff Base Blocking Ligands.
Jana, Subrata; Shaw, Bikash Kumar; Bhowmik, Prasanta; Harms, Klaus; Drew, Michael G. B.; Chattopadhyay, Shouvik; Saha, Shyamal Kumar; Inorganic chemistry 53 (2014) 8723–8734; doi:10.1021/ic501353g

data_4340704
_publ_section_title
;
 Field-Induced Ferromagnetism and Multiferroic Behavior in End-on
 Pseudohalide-Bridged Dinuclear Copper(II) Complexes with Tridentate
 Schiff Base Blocking Ligands.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8723
_journal_page_last               8734
_journal_paper_doi               10.1021/ic501353g
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C36 H46 Cu2 N10 O2'
_chemical_formula_weight         777.92
_space_group_IT_number           2
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_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                70.450(8)
_cell_angle_beta                 89.450(8)
_cell_angle_gamma                68.980(9)
_cell_formula_units_Z            1
_cell_length_a                   8.8163(9)
_cell_length_b                   9.4155(9)
_cell_length_c                   12.5851(10)
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.46
_cell_volume                     911.68(17)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-97, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_device_type  'CCD diffractometer'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0241
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6500
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0506P)^2^+0.4098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                4228
_reflns_number_total             5110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501353g_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4340701--4340704.cif.'
_cod_original_cell_volume        911.68(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340704