Two polymorphs of chlorido(cyclohexyldiphenylphosphine)gold(I)
Guzei, Ilia A.; Arachchige, Indika; Ivanov, Sergei A.; Acta Crystallographica Section C 66 (2010) m55–m57; doi:10.1107/S0108270110001861

data_2017583
_publ_section_title
;
 Two polymorphs of chlorido(cyclohexyldiphenylphosphine)gold(I)
;
_journal_coeditor_code           SQ3235
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m55
_journal_page_last               m57
_journal_paper_doi               10.1107/S0108270110001861
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Au Cl (C18 H21 P)]'
_chemical_formula_moiety         'C18 H21 Au Cl P'
_chemical_formula_sum            'C18 H21 Au Cl P'
_chemical_formula_weight         500.73
_chemical_name_systematic
;
chlorido(cyclohexyldiphenylphosphine)gold(I)
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 119.786(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1440(9)
_cell_length_b                   11.4900(8)
_cell_length_c                   13.1056(9)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.79
_cell_volume                     1717.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement
'SHELXTL (Sheldrick, 2008), OLEX2 (Dolomanov <i>et al.</i>,  2009)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEXII area detector'
_diffrn_measurement_method       '0.60\% \w and 0.6\% \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32548
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    8.804
_exptl_absorpt_correction_T_max  0.1965
_exptl_absorpt_correction_T_min  0.1609
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(SADABS;  Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.200
_refine_diff_density_min         -1.959
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+9.2374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                4157
_reflns_number_total             4184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3235.cif
_cod_data_source_block           It
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017583
_cod_database_fobs_code          2017583