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_7015614
_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         'C42 H52 Au3 Br6 N11 Zn1'
_chemical_formula_sum            'C42 H52 Au3 Br6 N11 Zn'
_chemical_formula_weight         1846.65
_chemical_name_systematic        ?
_space_group_IT_number           49
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2c'
_symmetry_space_group_name_H-M   'P c c m'
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_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   11.4507(19)
_cell_length_b                   11.4635(19)
_cell_length_c                   21.121(3)
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.78
_cell_measurement_theta_min      2.52
_cell_volume                     2772.5(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.963
_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  0.104
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31324
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_diffrn_reflns_theta_max         28.601
_diffrn_reflns_theta_min         1.776
_exptl_absorpt_coefficient_mu    12.703
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5041
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_description       block
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0176
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2019
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_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0002782
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F) + ( 0.02P)^2^ + 0.00P]
,where P=(max(Fo,0) + 2Fc)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0582
_refine_ls_wR_factor_gt          0.0364
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_reflns_limit_h_max              15
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_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                2126
_reflns_number_total             3523
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.94
_oxford_diffrn_Wilson_scale      1099.63
_oxford_refine_ls_r_factor_ref   0.0343
_oxford_refine_ls_scale          0.03838(6)
_oxford_reflns_number_all        3523
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c0dt01772h.txt
_cod_data_source_block           ZnBipyAu3
_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_cell_volume        2772.4(8)
_cod_original_formula_sum        'C42 H52 Au3 Br6 N11 Zn1'
_cod_database_code               7015614