First Structurally Characterized Tricyanomanganate(III) and its Magnetic {MnIII2MII2} Complexes (MII= Mn, Ni)
Minao Tang; Dongfeng Li; Uma Prasad Mallik; Jeffrey R. Withers; Shari Brauer; Michael R. Rhodes; Rodolphe Clérac; Gordon T. Yee; Myung-Hwan Whangbo; Stephen M. Holmes; Inorganic Chemistry 49 (2010) 4753–4755; doi:10.1021/ic1006605

data_4315685
_publ_section_title
;
 First Structurally Characterized Tricyanomanganate(III) and its Magnetic
 {MnIII2MII2} Complexes (MII= Mn, Ni)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4753
_journal_page_last               4755
_journal_paper_doi               10.1021/ic1006605
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C78 H78 B2 F6 Mn4 N26 O7 S2'
_chemical_formula_weight         1911.16
_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                88.878(5)
_cell_angle_beta                 89.742(5)
_cell_angle_gamma                74.204(5)
_cell_formula_units_Z            2
_cell_length_a                   13.4311(12)
_cell_length_b                   18.3323(17)
_cell_length_c                   19.9431(19)
_cell_measurement_reflns_used    5271
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      66.6
_cell_measurement_theta_min      3.31
_cell_volume                     4724.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker X8 Proteum CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55192
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    5.296
_exptl_absorpt_correction_T_max  0.8161
_exptl_absorpt_correction_T_min  0.5038
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.654
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.00004(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         15820
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0759
_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^)+(0.0749P)^2^+16.7900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                11664
_reflns_number_total             15820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1006605_si_003.cif
_cod_data_source_block           x06154
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315685