data_5000400
_chemical_formula_sum            'C15 H24 F2.5 Ir0.5 O P Si0.5'
_chemical_formula_weight         408.96
_space_group_IT_number           7
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 98.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.293(2)
_cell_length_b                   12.462(3)
_cell_length_c                   16.333(3)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      9.67
_cell_volume                     1670.6(6)
_diffrn_ambient_temperature      108
_diffrn_measurement_device       'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/\2q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4336
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.97
_diffrn_standards_interval_count 200
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    4.181
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             820
_exptl_crystal_size_max          .57
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.930
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.031(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4336
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_obs          0.0421
_refine_ls_shift/esd_max         0.025
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+0.0471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1211
_refine_ls_wR_factor_obs         0.1195
_reflns_number_observed          4148
_reflns_number_total             4336
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+0.0471P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+0.0471P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum        'C15 H24 F2.50 Ir0.50 O P Si0.50'
_cod_database_code               5000400