Two crystalline polymorphs of chloro[tris(2-cyanoethyl)phosphine]gold(I), [AuCl(C~9~H~12~N~3~P)]
Fackler, J. P.; Staples, R. J.; Khan, M. N. I.; Winpenny, R. E. P.; Acta Crystallographica Section C 50 (1994) 1020–1023; doi:10.1107/S0108270193013472

data_2009836
_publ_section_title
;
 Two crystalline polymorphs of
 chloro[tris(2-cyanoethyl)phosphine]gold(I), [AuCl(C~9~H~12~N~3~P)]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1020
_journal_page_last               1023
_journal_paper_doi               10.1107/S0108270193013472
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H12 Au Cl N3 P'
_chemical_formula_weight         425.44
_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                 95.75(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.761(4)
_cell_length_b                   7.988(2)
_cell_length_c                   13.416(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1254.0(6)
_diffrn_measurement_device       R3m/E
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .0315
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1954
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.02
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.25
_refine_diff_density_max         0.81
_refine_diff_density_min         -1.34
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1298
_refine_ls_R_factor_obs          0.0345
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00059F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0342
_reflns_number_observed          1298
_reflns_number_total             1644
_reflns_observed_criterion       F~o~^2^>3\s(F~o~)^2^
_cod_data_source_file            bk1000.cif
_cod_data_source_block           bk1000_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.00059F~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~) + 0.00059F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1254.3(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C9 H12 Au1 Cl1 N3 P1'
_cod_database_code               2009836