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_2017582
_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 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.610(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0059(4)
_cell_length_b                   17.2762(7)
_cell_length_c                   11.0719(4)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      3.72
_cell_volume                     1721.97(12)
_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      100.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28496
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    8.783
_exptl_absorpt_correction_T_max  0.1542
_exptl_absorpt_correction_T_min  0.1310
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.133
_refine_diff_density_min         -1.010
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         5263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0170
_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^)+(0.0087P)^2^+1.6386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0366
_reflns_number_gt                4832
_reflns_number_total             5263
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3235.cif
_cod_data_source_block           Is
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017582
_cod_database_fobs_code          2017582