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_4311491
_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         'C48 H47 Cl2 N8 Mn O13 Ni '
_chemical_formula_sum            'C48 H47 Cl2 Mn N8 Ni O13'
_chemical_formula_weight         1128.49
_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                 96.578(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.206(5)
_cell_length_b                   18.707(8)
_cell_length_c                   20.103(8)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      1.0
_cell_volume                     4934(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9856
_diffrn_measured_fraction_theta_max 0.8488
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42681
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.45
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             2328.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     705
_refine_ls_number_reflns         8540
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                5474
_reflns_number_total             12731
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic049457qsi20040428_114535.cif
_cod_data_source_block           '_miyasakacomp4'
_cod_depositor_comments
;

2020-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         2256.98
_cod_original_formula_moiety         'C96 H94 Cl4 N16 Mn2 O26 Ni2 '
_cod_original_formula_units_Z            2
_cod_original_cell_volume        4933.5(34)
_cod_original_formula_sum        'C96 H94 Cl4 N16 Mn2 O26 Ni2 '
_cod_database_code               4311491