Combining oxime-based [Mn6] clusters with cyanometalates: 1D chains of [Mn6] SMMs from [M(CN)2](-) (M = Au, Ag).
Sanz, Sergio; Frost, Jamie M.; Lorusso, Giulia; Evangelisti, Marco; Pitak, Mateusz B.; Coles, Simon J.; Nichol, Gary S.; Brechin, Euan K.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 4622–4625; doi:10.1039/c3dt53502a

data_7028702
_publ_section_title
;
 Combining oxime-based [Mn6] clusters with cyanometalates: 1D chains of
 [Mn6] SMMs from [M(CN)2](-) (M = Au, Ag).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4622
_journal_page_last               4625
_journal_paper_doi               10.1039/c3dt53502a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C34 H30 Ag Mn3 N6 O8'
_chemical_formula_sum            'C34 H30 Ag Mn3 N6 O8'
_chemical_formula_weight         923.33
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     charge-flipping
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                65.470(4)
_cell_angle_beta                 64.209(4)
_cell_angle_gamma                60.181(4)
_cell_formula_units_Z            2
_cell_length_a                   12.9417(5)
_cell_length_b                   12.9939(5)
_cell_length_c                   14.0502(6)
_cell_measurement_reflns_used    11042
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.7550
_cell_measurement_theta_min      3.1310
_cell_volume                     1784.93(15)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz,1999), MERCURY 3.1(J.Appl.Cryst.41,466-470, 2008 )'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.857
_diffrn_reflns_theta_min         2.801
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour
;
black
;
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description
;
rod
;
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+1.9318P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6616
_reflns_number_total             8158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt53502a.txt
_cod_data_source_block           compound2
_cod_database_code               7028702
_shelx_estimated_absorpt_t_min   0.580
_shelx_estimated_absorpt_t_max   0.937
_shelxl_version_number           2012-9
_shelx_res_checksum              16956
_shelx_hkl_checksum              72137