Two-dimensional frameworks built from Single-Molecule Magnets
Katsenis, Athanassios D.; Inglis, Ross; Prescimone, Alessandro; Brechin, Euan K.; Papaefstathiou, Giannis S.; CrystEngComm 14 (2012) 1216–; doi:10.1039/c2ce06536c

data_7207277
_publ_section_title
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 Two-dimensional frameworks built from Single-Molecule Magnets
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1216
_journal_paper_doi               10.1039/c2ce06536c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety
'C221 H206 Mn24 N24 O98, C H4 O, 2(C H4 O), 0.5(H2 O)'
_chemical_formula_sum            'C224 H220 Mn24 N24 O101.5'
_chemical_formula_weight         6190.80
_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                99.792(2)
_cell_angle_beta                 90.436(2)
_cell_angle_gamma                97.756(2)
_cell_formula_units_Z            1
_cell_length_a                   12.5838(4)
_cell_length_b                   19.5656(5)
_cell_length_c                   25.6050(6)
_cell_measurement_reflns_used    18019
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.5374
_cell_measurement_theta_min      2.3119
_cell_volume                     6152.5(3)
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
1 omega -108.00 -75.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -134.0000 -1.0000 33

2 omega -111.00 -13.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -44.0000 -169.0000 98

3 omega -114.00 -71.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -134.0000 -65.0000 43

4 omega -63.00 36.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 37.0000 0.0000 99

5 omega 37.00 102.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 39.8164 -134.0000 178.0000 65

6 omega 73.00 127.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 39.8164 179.0000 120.0000 54

7 omega 33.00 126.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -134.0000 114.0000 93

8 omega 110.00 163.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 125.0000 30.0000 53

9 omega 50.00 77.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 -30.0000 27

10 omega 33.00 77.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 90.0000 44

11 omega 80.00 176.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -120.0000 96

12 omega 88.00 123.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -150.0000 35

13 omega 94.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 125.0000 120.0000 84

14 omega 145.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 125.0000 60.0000 33

15 omega 95.00 140.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 125.0000 60.0000 45

16 omega 37.00 75.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 -90.0000 38

17 omega 93.00 122.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -180.0000 29

18 omega 134.00 171.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -180.0000 37

19 omega 79.00 107.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -77.0000 60.0000 28

20 omega 94.00 165.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 120.0000 71

21 omega 31.00 131.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -77.0000 90.0000 100

22 omega 60.00 119.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -123.0000 -91.0000 59

23 omega -119.00 -6.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -77.0000 30.0000 113

24 omega -129.00 -34.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 179.0000 120.0000 95

25 omega -116.00 -14.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -37.0000 -90.0000 102

26 omega -114.00 -67.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -135.0000 -64.0000 47

27 omega -119.00 -6.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -77.0000 -150.0000 113

28 omega -119.00 -6.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -77.0000 120.0000 113

29 omega -140.00 -28.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -77.0000 -60.0000 112

30 omega -140.00 -28.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -77.0000 30.0000 112

31 omega -140.00 -28.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -77.0000 120.0000 112

32 omega -140.00 -28.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -77.0000 -159.0000 112

33 omega 46.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 15.0000 30.0000 132

34 omega 74.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 77.0000 30.0000 104

35 omega 80.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 150.0000 98

36 omega 74.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 77.0000 -90.0000 104

37 omega 28.00 141.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -77.0000 -150.0000 113

38 omega 32.00 77.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 150.0000 45

39 omega 32.00 77.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 120.0000 45

40 omega 80.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 90.0000 98

41 omega -119.00 -6.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -77.0000 -60.0000 113

42 omega -116.00 -14.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -37.0000 0.0000 102

43 omega -73.00 39.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 77.0000 120.0000 112

44 omega -129.00 -34.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 179.0000 -90.0000 95

45 omega 29.00 102.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 39.8164 -134.0000 114.0000 73

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_av_sigmaI/netI    0.1600
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            121047
_diffrn_reflns_theta_full        66.49
_diffrn_reflns_theta_max         73.70
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    10.495
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.2733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             3144
_exptl_crystal_recrystallization_method 'slow evaporation of MeOH solution'
_exptl_crystal_size_max          0.2121
_exptl_crystal_size_mid          0.1266
_exptl_crystal_size_min          0.0279
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1672
_refine_ls_number_reflns         24245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                10819
_reflns_number_total             24245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06536c.txt
_cod_data_source_block           eb0046
_cod_original_formula_sum        'C224 H220 Mn24 N24 O101.50'
_cod_database_code               7207277