data_5000369
_chemical_formula_moiety         'C19 H43 Cl1 O1 P2 Ru1'
_chemical_formula_sum            'C19 H43 Cl O P2 Ru'
_chemical_formula_weight         486.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.864(7)
_cell_length_b                   12.315(8)
_cell_length_c                   8.585(5)
_cell_measurement_reflns_used    134
_cell_measurement_temperature    103
_cell_measurement_theta_max      11.03
_cell_measurement_theta_min      5.71
_cell_volume                     1181.8(13)
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean ?
_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
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3252
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         22.502
_diffrn_reflns_theta_min         3.01293
_diffrn_standards_decay_%        14.3
_diffrn_standards_interval_count 200
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.9168
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0015(13)
_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_all   1.157
_refine_ls_goodness_of_fit_obs   1.301
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.155
_refine_ls_restrained_S_obs      1.284
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_obs          0.0485
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)+(0.05Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1323
_refine_ls_wR_factor_obs         0.1204
_reflns_number_gt                1938
_reflns_number_total             3252
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc
1/[\s^2^(Fo^2^)+(0.05Fo^2^)^2^]' 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^)+(0.05Fo^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C19 H43 Cl1 O1 P2 Ru1'
_cod_database_code               5000369