C96 H216 Cl7 P8 Ru3
Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.; Coles, Simon J.; Crystal Structure Report Archive  (2005) 1104–; doi:

data_1519751
_publ_section_title
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 C96 H216 Cl7 P8 Ru3
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1104
_journal_year                    2005
_chemical_formula_sum            'C96 H216 Cl7 P8 Ru3'
_chemical_formula_weight         2169.81
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 119.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.086(7)
_cell_length_b                   14.184(3)
_cell_length_c                   26.639(5)
_cell_measurement_reflns_used    11342
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     11576(5)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            50708
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            'Pale Orange'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4652
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         13201
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+18.6779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                9239
_reflns_number_total             13201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1104.cif
_cod_data_source_block           2005src0352
_cod_depositor_comments
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Citation :
Butler, Ian R. and Horton, Peter N. and Hursthouse, Michael B. and 
Coles, Simon J. (2005) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1104)

More at:
http://ecrystals.chem.soton.ac.uk/1104/
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_cod_original_cell_volume        11575(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1519751