; Organometallics  (2005) –; doi:10.1021/om0491950

data_4060100
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0491950
_journal_year                    2005
_chemical_formula_sum            'C34.5 H57 Cu2 F12 N O0.5 P2 Ru2 S6'
_chemical_formula_weight         1305.33
_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
_cell_angle_alpha                97.257(2)
_cell_angle_beta                 100.978(2)
_cell_angle_gamma                111.208(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8818(13)
_cell_length_b                   13.2769(14)
_cell_length_c                   16.2719(16)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.25
_cell_volume                     2488.4(4)
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0439
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32854
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_T_max  0.8384
_exptl_absorpt_correction_T_min  0.5285
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'RECTANGULAR BLOCK'
_exptl_crystal_F_000             1310
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         11424
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+2.3782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                9555
_reflns_number_total             11424
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34.50 H57 Cu2 F12 N O0.50 P2 Ru2 S6'
_cod_database_code               4060100