data_5000374
_chemical_formula_sum            'C36 H52 F5 Ir O2 P2 Si'
_chemical_formula_weight         894.053
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.50(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.041(7)
_cell_length_b                   12.998(6)
_cell_length_c                   22.553(13)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    102.15
_cell_measurement_theta_max      10.15
_cell_measurement_theta_min      9.6
_cell_volume                     3790(4)
_diffrn_ambient_temperature      102.15
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5536
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         22.4963
_diffrn_reflns_theta_min         3.00116
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    3.7041
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .12
_refine_diff_density_max         2.2
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.000000067(13)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.432
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4941
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.0039
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0408
_reflns_number_gt                3363
_reflns_number_total             4941
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-171' was changed to '102.15'
- it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-171' was changed
to '102.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C36 H52 F5 Ir1 O2 P2 Si1'
_cod_database_code               5000374