(4-Chlorobenzenethiolato-<i>S</i>)(η^5^-cyclopentadienyl)(triphenylphosphine-<i>P</i>)nickel(II)
Darkwa, J.; Milius, W.; Acta Crystallographica Section C 52 (1996) 2159–2161; doi:10.1107/S0108270196005896

data_2005363
_publ_section_title
(4-Chlorobenzenethiolato-<i>S</i>)(\h^5^-cyclopentadienyl)(triphenylphosphine-<i>P</i>)nickel(II)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2159
_journal_page_last               2161
_journal_paper_doi               10.1107/S0108270196005896
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C6 H4 Cl S) (C5 H5) (C18 H15 P)]'
_chemical_formula_sum            'C29 H24 Cl Ni P S'
_chemical_formula_weight         529.7
_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_type_scat_source           'IntTabIV, pp. 55,99,149'
_cell_angle_alpha                79.89(2)
_cell_angle_beta                 69.17(2)
_cell_angle_gamma                81.32(2)
_cell_formula_units_Z            2
_cell_length_a                   9.743(2)
_cell_length_b                   11.574(2)
_cell_length_c                   12.184(2)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    276
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     1258.3(4)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0115
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6717
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.5469
_exptl_absorpt_correction_T_min  0.4614
_exptl_absorpt_correction_type
'empirical, \y scan (10 reflections) (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.37
_refine_ls_hydrogen_treatment    'H atoms riding, fixed isotropic U'
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5731
_refine_ls_R_factor_obs          0.0696
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0370
_reflns_number_observed          5731
_reflns_number_total             5731
_reflns_observed_criterion       F>0.0\s(F)
_cod_data_source_file            ha1150.cif
_cod_data_source_block           ha1150a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)]' 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^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005363