Thermally triggered reductive elimination of bromine from Au(III) as a path to Au(I)-based coordination polymers.
Ovens, Jeffrey S.; Leznoff, Daniel B.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4140–4146; doi:10.1039/c0dt01772h

data_7015612
_publ_section_title
;
 Thermally triggered reductive elimination of bromine from Au(III) as a
 path to Au(I)-based coordination polymers.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4140
_journal_page_last               4146
_journal_paper_doi               10.1039/c0dt01772h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C8 H4 Au2 N6 Zn1'
_chemical_formula_sum            'C8 H4 Au2 N6 Zn'
_chemical_formula_weight         643.47
_chemical_name_systematic        ?
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4055(4)
_cell_length_b                   17.3296(6)
_cell_length_c                   7.0938(3)
_cell_measurement_reflns_used    4193
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      44.17
_cell_measurement_theta_min      3.57
_cell_volume                     1402.11(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
CRYSTALS (Watkin, 1988)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9919
_diffrn_reflns_theta_full        31.026
_diffrn_reflns_theta_max         44.500
_diffrn_reflns_theta_min         2.351
_exptl_absorpt_coefficient_mu    22.558
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.2804
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.048
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.79
_refine_diff_density_min         -2.41
_refine_ls_extinction_coef       75(4)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9680
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1059
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.0000650
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F) + ( 0.03P)^2^ + 0.00P]
,where P=(max(Fo,0) + 2Fc)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0514
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0386
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1094
_reflns_number_total             2809
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.10
_oxford_diffrn_Wilson_scale      1352.50
_oxford_refine_ls_r_factor_ref   0.0317
_oxford_refine_ls_scale          0.0653(2)
_oxford_reflns_number_all        1547
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c0dt01772h.txt
_cod_data_source_block           ZnPyzAu1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_formula_sum        'C8 H4 Au2 N6 Zn1'
_cod_database_code               7015612