Chromium wheels quasi-hexagonal 2D assembling by direct UHV sublimation
Marzio Rancan; Francesco Sedona; Marco Di Marino; Lidia Armelao; Mauro Sambi; Chem.Commun. 47 (2011) 5744–; doi:10.1039/c1cc10730e

data_7106398
_publ_section_title
;
 Chromium wheels quasi-hexagonal 2D assembling by direct UHV sublimation
;
_journal_name_full               Chem.Commun.
_journal_page_first              5744
_journal_paper_doi               10.1039/c1cc10730e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         '2(C35 H72 Cr5 O20), 2(C7 H8)'
_chemical_formula_sum            'C84 H160 Cr10 O40'
_chemical_formula_weight         2330.12
_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_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
_audit_creation_method
;
Olex2 1.1
(compiled 2011.01.21 svn.r1625, GUI svn.r3464)
;
_cell_angle_alpha                117.67(1)
_cell_angle_beta                 102.63(1)
_cell_angle_gamma                94.05(1)
_cell_formula_units_Z            1
_cell_length_a                   9.914(5)
_cell_length_b                   17.909(5)
_cell_length_c                   18.644(5)
_cell_measurement_reflns_used    17335
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      26.5062
_cell_measurement_theta_min      3.0342
_cell_volume                     2803.4(18)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.1
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.846
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details
;
1 omega -64.00 -37.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- -15.0683 0.0000 -150.0000 27

2 omega 44.00 95.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 179.0000 90.0000 51

3 omega 35.00 96.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 179.0000 -90.0000 61

4 omega 42.00 81.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 77.0000 90.0000 39

5 omega 35.00 84.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 179.0000 0.0000 49

6 omega -2.00 25.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 -126.0000 -70.0000 27

7 omega 41.00 76.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 -126.0000 -70.0000 35

8 omega -15.00 88.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 38.0000 -120.0000 103

9 omega 3.00 33.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 77.0000 120.0000 30

10 omega 60.00 88.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 77.0000 120.0000 28

11 omega -12.00 77.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 38.0000 -30.0000 89

12 omega -60.00 4.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 -38.0000 150.0000 64

13 omega -19.00 87.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 77.0000 30.0000 106

14 omega 1.00 79.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 -132.0000 123.0000 78
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0625086000
_diffrn_orient_matrix_UB_12      -0.0105621000
_diffrn_orient_matrix_UB_13      0.0166452000
_diffrn_orient_matrix_UB_21      0.0410801000
_diffrn_orient_matrix_UB_22      0.0338828000
_diffrn_orient_matrix_UB_23      -0.0002862000
_diffrn_orient_matrix_UB_31      -0.0017890000
_diffrn_orient_matrix_UB_32      0.0286883000
_diffrn_orient_matrix_UB_33      0.0416028000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31323
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_recrystallization_method 'from toluene solution'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9873
_refine_ls_number_restraints     607
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+1.6889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                7553
_reflns_number_total             9873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10730e.txt
_cod_data_source_block           exp_164_abs
_cod_original_cell_volume        2804(2)
_cod_database_code               7106398