Cyanide-Bridged One-Dimensional Ferromagnetic RuIII MnIII Coordination Polymer Exhibiting a Field-Induced Magnetic Phase Transition
Jung Hee Yoon; Houng Sik Yoo; Hyoung Chan Kim; Sung Won Yoon; Byoung Jin Suh; Chang Seop Hong; Inorganic Chemistry 48 (2009) 816–818; doi:10.1021/ic802186z

data_4301364
_publ_section_title
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Cyanide-Bridged One-Dimensional Ferromagnetic RuIII MnIII Coordination
Polymer Exhibiting a Field-Induced Magnetic Phase Transition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              816
_journal_page_last               818
_journal_paper_doi               10.1021/ic802186z
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C43 H34 Mn N6 O4 Ru'
_chemical_formula_weight         854.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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                105.739(5)
_cell_angle_beta                 105.119(4)
_cell_angle_gamma                90.070(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3451(13)
_cell_length_b                   11.8813(15)
_cell_length_c                   15.5996(19)
_cell_measurement_reflns_used    758
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      16.037
_cell_measurement_theta_min      2.068
_cell_volume                     1776.3(4)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.2904
_diffrn_reflns_av_sigmaI/netI    0.3355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27630
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_correction_T_min  0.9271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         7652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.2611
_refine_ls_R_factor_gt           0.0839
_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^)+(0.0518P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                2800
_reflns_number_total             7652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802186z_si_001.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4301364