Linear NiII-MnIII2-NiII Tetramers: An Oligomeric Component of the MnIII2NiII Single-Chain Magnets
Hitoshi Miyasaka; Tomohiro Nezu; Kunihisa Sugimoto; Ken-ichi Sugiura; Masahiro Yamashita; Rodolphe Clérac; Inorganic Chemistry 43 (2004) 5486–5488; doi:10.1021/ic049457q

data_4311490
_publ_section_title
;
 Linear NiII-MnIII2-NiII Tetramers: An Oligomeric Component of the
 MnIII2NiII Single-Chain Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5486
_journal_page_last               5488
_journal_paper_doi               10.1021/ic049457q
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C46 H41 Br2 Cl2 N8 Mn O11 Ni '
_chemical_formula_sum            'C46 H41 Br2 Cl2 Mn N8 Ni O11'
_chemical_formula_weight         1226.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.1396(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8276(3)
_cell_length_b                   19.0950(4)
_cell_length_c                   20.3129(5)
_cell_measurement_reflns_used    39167
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      1.0
_cell_volume                     4962.5(2)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.8380
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.66
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             2472.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.05
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     681
_refine_ls_number_reflns         8695
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0024Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                7560
_reflns_number_total             19238
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic049457qsi20040428_114456.cif
_cod_data_source_block           miyasakacomp3
_cod_depositor_comments
;

2020-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         2452.46
_cod_original_formula_moiety         'C92 H82 Br4 Cl4 N16 Mn2 O22 Ni2 '
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C92 H82 Br4 Cl4 N16 Mn2 O22 Ni2 '
_cod_database_code               4311490