[Au(^<i>n^</i>BuPPh~2~){(Ph~2~PS)~3~C}].CH~3~CN: an irregular three-coordinate Au~I~ complex
Staples, R.J.; Wang, S.; Fackler, J.P. Jr; Grim, S.O.; de Laubenfels, E.; Acta Crystallographica Section C 50 (1994) 1242–1244; doi:10.1107/S0108270194000570

data_2010001
_publ_section_title
;
 [Au(^<i>n^</i>BuPPh~2~){(Ph~2~PS)~3~C}].CH~3~CN: an irregular
 three-coordinate Au~I~ complex
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1242
_journal_page_last               1244
_journal_paper_doi               10.1107/S0108270194000570
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C53 H49 Au1 P4 S3 , C2 H3 N1'
_chemical_formula_sum            'C55 H52 Au N P4 S3'
_chemical_formula_weight         1144
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.934(2)
_cell_length_b                   27.355(5)
_cell_length_c                   12.147(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      22
_cell_volume                     4962.3(17)
_diffrn_measurement_device       R3m/E
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3670
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.23
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_description       block
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.008
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     310
_refine_ls_number_reflns         2656
_refine_ls_R_factor_obs          0.0418
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00150(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0440
_reflns_number_observed          2656
_reflns_number_total             3345
_reflns_observed_criterion       F~o~^2^>3\s(F~o~)^2^
_cod_data_source_file            st1090.cif
_cod_data_source_block           st1090_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.00150(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 = 1/[\s^2^(F~o~) + 0.00150(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4962(2)
_cod_original_formula_sum        'C55 H52 Au1 N1 P4 S3'
_cod_database_code               2010001