Synthesis and characterization of gold(iii) complexes possessing 2,9-dialkylphenanthroline ligands: to bind or not to bind?
Hudson, Zachary D.; Sanghvi, Chinar D.; Rhine, Melody A.; Ng, Julia J.; Bunge, Scott D.; Hardcastle, Kenneth I.; Saadein, Mohammad R.; MacBeth, Cora E.; Eichler, Jack F.; Dalton Transactions  (2009) 7473–7480; doi:10.1039/b823215f

data_7002213
_publ_section_title
;
 Synthesis and characterization of gold(iii) complexes possessing
 2,9-dialkylphenanthroline ligands: to bind or not to bind?
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7473
_journal_page_last               7480
_journal_paper_doi               10.1039/b823215f
_journal_year                    2009
_chemical_formula_moiety         'C20 H24 Au Cl3 N2'
_chemical_formula_sum            'C20 H24 Au Cl3 N2'
_chemical_formula_weight         595.73
_chemical_name_common            (3)
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.374(4)
_cell_angle_beta                 102.677(3)
_cell_angle_gamma                90.992(3)
_cell_formula_units_Z            6
_cell_length_a                   14.3221(6)
_cell_length_b                   15.3810(7)
_cell_length_c                   15.9327(8)
_cell_measurement_reflns_used    2593
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.16
_cell_measurement_theta_min      2.24
_cell_volume                     3255.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.1165
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22063
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.155
_exptl_absorpt_correction_T_max  0.7628
_exptl_absorpt_correction_T_min  0.2151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.291
_refine_diff_density_min         -2.307
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         12705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                7842
_reflns_number_total             12705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823215f.txt
_cod_data_source_block           jfe_x11_27s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002213