A single chain magnet involving hexacyanoosmate
Eugenia V. Peresypkina; Anna M. Majcher; Michal Rams; Kira E. Vostrikova; Chem.Commun. 50 (2014) 7150–; doi:10.1039/C3CC48972H

data_7114603
_publ_section_title
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 A single chain magnet involving hexacyanoosmate
;
_journal_name_full               Chem.Commun.
_journal_page_first              7150
_journal_paper_doi               10.1039/C3CC48972H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C18 H18 Mn N8 O2 Os, 2(C24 H20 P), 0.7(C2 H4 O3), 1.5(H2 O)'
_chemical_formula_structural
'(P(C6 H5)4)2 [Os(C N) Mn(C12 H18 N2 O2)]*1.5(H2 O)*0.7(C3 H7 O H)'
_chemical_formula_sum            'C68.1 H66.6 Mn N8 O4.2 Os P2'
_chemical_formula_weight         1371.37
_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                93.050(2)
_cell_angle_beta                 110.232(2)
_cell_angle_gamma                114.384(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2901(3)
_cell_length_b                   15.2869(4)
_cell_length_c                   18.7961(4)
_cell_measurement_reflns_used    17549
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.3100
_cell_measurement_theta_min      3.2560
_cell_volume                     3176.50(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40813
_diffrn_reflns_theta_full        66.65
_diffrn_reflns_theta_max         66.65
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    6.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.2852
_exptl_crystal_size_mid          0.2038
_exptl_crystal_size_min          0.1194
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         11086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0867P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                8911
_reflns_number_total             11086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48972h2.cif
_cod_data_source_block           ne
_cod_original_cell_volume        3176.50(13)
_cod_original_formula_sum        'C68.10 H66.60 Mn N8 O4.20 Os P2'
_cod_database_code               7114603