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_7002211
_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_sum            'C20 H25 Au Cl4 N2'
_chemical_formula_weight         632.19
_chemical_name_common            (1)
_chemical_name_systematic
;
?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.553(3)
_cell_length_b                   24.553(3)
_cell_length_c                   7.7689(12)
_cell_measurement_reflns_used    4130
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.35
_cell_volume                     4683.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23975
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    6.746
_exptl_absorpt_correction_T_max  0.5519
_exptl_absorpt_correction_T_min  0.1733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.982
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4157
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                2856
_reflns_number_total             4157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823215f.txt
_cod_data_source_block           jack005tet
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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_cell_volume        4683.6(10)
_cod_original_sg_symbol_H-M      P4/n
_cod_database_code               7002211