Low dimensional cyano-bridged heterobimetallic M‒FeIII(M = NiII, CuII) complexes constructed from Mer-[FeIII(qcq)(CN)3]−building blocks: syntheses, structures and magnetic properties
Zhou, Hongbo; Yan, Jiahao; Shen, Xiaoping; Zhou, Hu; Yuan, Aihua; RSC Adv. 4 (2014) 61–; doi:10.1039/C3RA45218B

data_7239359
_publ_section_title
;
 Low dimensional cyano-bridged heterobimetallic M--FeIII(M = NiII, CuII)
 complexes constructed from Mer-[FeIII(qcq)(CN)3]&#x2212;building blocks:
 syntheses, structures and magnetic properties
;
_journal_issue                   1
_journal_name_full               'RSC Adv.'
_journal_page_first              61
_journal_paper_doi               10.1039/C3RA45218B
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C60 H63.22 Cu Fe2 N18 O2, 0.61(O)'
_chemical_formula_sum            'C60 H63.22 Cu Fe2 N18 O2.61'
_chemical_formula_weight         1253.50
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                107.05(3)
_cell_angle_beta                 94.67(3)
_cell_angle_gamma                94.81(3)
_cell_formula_units_Z            1
_cell_length_a                   10.283(2)
_cell_length_b                   12.391(3)
_cell_length_c                   13.032(3)
_cell_measurement_reflns_used    5025
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.2
_cell_volume                     1572.1(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13145
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.8284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             649.8
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5466
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0750
_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^)+(0.0100P)^2^+9.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                4611
_reflns_number_total             5466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra45218b.txt
_cod_data_source_block           3
_cod_original_cell_volume        1572.2(5)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239359