Spin crossover in phosphorus- and arsenic-bridged cyclopentadienyl-manganese(II) dimers
Sabine Scheuermayer; Floriana Tuna; Michael Bodensteiner; Manfred Scheer; Richard A. Layfield; Chem.Commun. 48 (2012) 8087–8089; doi:10.1039/c2cc32893c

data_7108125
_publ_section_title
;
 Spin crossover in phosphorus- and arsenic-bridged
 cyclopentadienyl-manganese(II) dimers
;
_journal_issue                   65
_journal_name_full               Chem.Commun.
_journal_page_first              8087
_journal_page_last               8089
_journal_paper_doi               10.1039/c2cc32893c
_journal_volume                  48
_journal_year                    2012
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C22 H46 Mn2 P2 Si4'
_chemical_formula_sum            'C22 H46 Mn2 P2 Si4'
_chemical_formula_weight         594.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                90.250(1)
_cell_angle_beta                 90.267(1)
_cell_angle_gamma                107.955(1)
_cell_formula_units_Z            2
_cell_length_a                   9.3377(1)
_cell_length_b                   11.1617(2)
_cell_length_c                   17.2118(2)
_cell_measurement_reflns_used    17517
_cell_measurement_temperature    243(1)
_cell_measurement_theta_max      76.4269
_cell_measurement_theta_min      4.1607
_cell_volume                     1706.48(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      243(1)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova,Single source at offset,Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27120
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        76.59
_diffrn_reflns_theta_max         76.59
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    8.303
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6974
_refine_ls_number_restraints     364
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.1881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                6402
_reflns_number_total             6974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc32893c.txt
_cod_data_source_block           Sab_Mn2P2
_cod_database_code               7108125