Octacyanometalate-Based Ferrimagnetic MVMnIII(M = Mo, W) Bimetallic Chain Racemates with Slow Magnetic Relaxations
Houng Sik Yoo; Hyun Hee Ko; Dae Won Ryu; Jin Wuk Lee; Jung Hee Yoon; Woo Ram Lee; Hyoung Chan Kim; Eui Kwan Koh; Chang Seop Hong; Inorganic Chemistry 48 (2009) 5617–5619; doi:10.1021/ic900879d

data_4302594
_publ_section_title
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Octacyanometalate-Based Ferrimagnetic MVMnIII(M = Mo, W) Bimetallic Chain
Racemates with Slow Magnetic Relaxations
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5617
_journal_page_last               5619
_journal_paper_doi               10.1021/ic900879d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C61 H66 Br6 Mn3 N14 O16 W'
_chemical_formula_weight         2079.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.138(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6296(7)
_cell_length_b                   15.6979(4)
_cell_length_c                   21.0807(6)
_cell_measurement_reflns_used    8384
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      23.722
_cell_measurement_theta_min      2.340
_cell_volume                     7387.4(4)
_computing_cell_refinement       'Bruker SMART APEXII'
_computing_data_collection       'Bruker SMART APEXII'
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.1460
_diffrn_reflns_av_sigmaI/netI    0.1733
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71677
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    5.371
_exptl_absorpt_correction_T_max  0.4620
_exptl_absorpt_correction_T_min  0.2113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4068
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.264
_refine_diff_density_min         -3.140
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         17969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                9339
_reflns_number_total             17969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900879d_si_003.cif
_cod_data_source_block           p21_c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4302594