Bis(tetraphenylphosphonium) tetraiodidomanganate(II) acetone monosolvate
Jalilian, Ehsan; Lidin, Sven; Acta Crystallographica Section E 66 (2010) m338–; doi:10.1107/S1600536810006732

data_2225416
_publ_section_title
;
 Bis(tetraphenylphosphonium) tetraiodidomanganate(II) acetone
 monosolvate
;
_journal_coeditor_code           ZS2027
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m338
_journal_paper_doi               10.1107/S1600536810006732
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C24 H20 P)2 [Mn I4], C3 H6 O'
_chemical_formula_moiety         '2(C24 H20 P +), Mn I4 2-, C3 H6 O'
_chemical_formula_sum            'C51 H46 I4 Mn O P2'
_chemical_formula_weight         1299.4
_chemical_name_systematic
;
Bis(tetraphenylphosphonium) tetraiodidomanganate(II) acetone solvate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 105.161(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5230(4)
_cell_length_b                   14.9733(3)
_cell_length_c                   17.6152(4)
_cell_measurement_reflns_used    57375
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.4517
_cell_measurement_theta_min      3.5878
_cell_volume                     4970.12(19)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 1999)'
_computing_publication_material
'<i>JANA2000</i> (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_structure_refinement
'<i>JANA2000</i> (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_structure_solution
'<i>Superflip</i> (Oszl\'anyi & S\"ut\>o, 2004)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur3 with Sapphire-3 CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            181649
_diffrn_reflns_theta_full        31.31
_diffrn_reflns_theta_max         34.58
_diffrn_reflns_theta_min         3.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.85
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.73602
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.4683
_exptl_crystal_size_mid          0.4026
_exptl_crystal_size_min          0.3818
_refine_diff_density_max         2.03
_refine_diff_density_min         -1.59
_refine_ls_extinction_coef       3216
_refine_ls_extinction_method
'B--C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     533
_refine_ls_number_reflns         20267
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.0267
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0004I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                12474
_reflns_number_total             20267
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            zs2027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C51 H46 I4 Mn1 O1 P2'
_cod_database_code               2225416
_cod_database_fobs_code          2225416