Formation of Mono- and Multimanganese Cationic Species. Crystal Structure of [Mn4(μ-Cl)6(THF)12][SnCl5(THF)]2
Zofia Janas; Tadeusz Lis; Piotr Sobota; Inorganic Chemistry 35 (1996) 5737–5739; doi:10.1021/ic951236k

data_4323895
_publ_section_title
;
 Formation of Mono- and Multimanganese Cationic Species. Crystal Structure
 of [Mn4(\m-Cl)6(THF)12][SnCl5(THF)]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5737
_journal_page_last               5739
_journal_paper_doi               10.1021/ic951236k
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C56 H112 Cl16 Mn4 O14 Sn2'
_chemical_formula_weight         1016.90
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.20(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.354(12)
_cell_length_b                   16.790(15)
_cell_length_c                   24.350(30)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     4226(8)
_computing_cell_refinement       'Kuma KM4 software 1989'
_computing_data_collection       'Kuma KM4 software 1989'
_computing_data_reduction        'Kuma KM4 software 1989'
_computing_molecular_graphics    'ORTEP, 1964'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measurement_device       'Kuma KM4 automatic diffractometer'
_diffrn_measurement_method       'omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9503
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        -10
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_type   'DIFABS procedure'
_exptl_crystal_colour            'almost colorless'
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0277
_refine_ls_shift/esd_max         -0.202
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+9.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0658
_reflns_number_observed          4584
_reflns_number_total             9350
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951236k.cif
_cod_data_source_block           mnst
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+9.4000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+9.4000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4226(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4323895