One-Dimensional Homochiral Cyano-Bridged Heterometallic Chain Coordination Polymers with Metamagnetic or Ferroelectric Properties
He-Rui Wen; Yun-Zhi Tang; Cai-Ming Liu; Jing-Lin Chen; Chang-Lin Yu; Inorganic Chemistry 48 (2009) 10177–10185; doi:10.1021/ic901224f

data_4303472
_publ_section_title
;
One-Dimensional Homochiral Cyano-Bridged Heterometallic Chain Coordination
Polymers with Metamagnetic or Ferroelectric Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10177
_journal_page_last               10185
_journal_paper_doi               10.1021/ic901224f
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration syn
_chemical_formula_sum            'C66 H67 B2 Fe2 Mn2 N23 O6'
_chemical_formula_weight         1521.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.516(4)
_cell_length_b                   24.754(5)
_cell_length_c                   9.170(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3522.0(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega 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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19685
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   'empirical(SADABS, Sheldrick 1996)'
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            brown-black
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0700P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                6351
_reflns_number_total             7316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901224f_si_002_1.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        3521.8(13)
_cod_original_sg_symbol_Hall     'p 2 2ab'
_cod_database_code               4303472