Chloro[(α-dimethylamino[3]ferrocenophan-2-yl)diphenylphosphino]gold(I) Benzene Solvate
Viotte, M.; Gautheron, B.; Parish, R. G.; Pritchard, R. G.; Acta Crystallographica Section C 52 (1996) 1891–1894; doi:10.1107/S0108270196001928

data_2005291
_publ_section_title
;
 Chloro[(\a-dimethylamino[3]ferrocenophan-2-yl)diphenylphosphino]gold(I)
 Benzene Solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1891
_journal_page_last               1894
_journal_paper_doi               10.1107/S0108270196001928
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Au Cl (C27 H28 Fe N P)] , 1.5C6 H6'
_chemical_formula_moiety         'C27 H28 Au Cl Fe N P , 1.5C6 H6'
_chemical_formula_sum            'C36 H37 Au Cl Fe N P'
_chemical_formula_weight         802.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.55(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.285(3)
_cell_length_b                   18.287(8)
_cell_length_c                   19.427(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.54
_cell_measurement_theta_min      8.5
_cell_volume                     3253(2)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2274
_diffrn_reflns_theta_max         40.0
_diffrn_standards_decay_%        -19
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.1
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.97
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     185
_refine_ls_number_reflns         921
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1057
_reflns_number_total             2019
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            pa1217.cif
_cod_data_source_block           pa1217a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3253(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005291