Molecular recognition of star-burst tetranuclear Ru(III) complexes on a chirally modified clay surface.
Fujimoto, Noriko; Mori, Yukie; Yamagishi, Akihiko; Sato, Hisako; Chemical communications (Cambridge, England) 46 (2010) 5473–5475; doi:10.1039/c0cc00685h

data_7112829
_publ_section_title
;
 Molecular recognition of star-burst tetranuclear Ru(III) complexes on a
 chirally modified clay surface.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5473
_journal_page_last               5475
_journal_paper_doi               10.1039/c0cc00685h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C60 H84 O27 Ru4'
_chemical_formula_weight         1641.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-05-14T10:31:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.1100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.9895(11)
_cell_length_b                   24.6831(8)
_cell_length_c                   23.4837(10)
_cell_measurement_reflns_used    13896
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      32.6957
_cell_measurement_theta_min      1.3879
_cell_volume                     16213.1(11)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_method       dtcell.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0129
_diffrn_orient_matrix_UB_12      0.0144
_diffrn_orient_matrix_UB_13      0.0302
_diffrn_orient_matrix_UB_21      -0.035
_diffrn_orient_matrix_UB_22      -0.0199
_diffrn_orient_matrix_UB_23      -0.0054
_diffrn_orient_matrix_UB_31      0.0147
_diffrn_orient_matrix_UB_32      -0.0324
_diffrn_orient_matrix_UB_33      0.0237
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.05
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            148735
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8606
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             6688
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00102(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         14270
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1235P)^2^+127.4468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2375
_reflns_number_gt                9310
_reflns_number_total             14270
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0cc00685h.txt
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7112829