Targeting [AuCl2(CN)2]^-^ units as halophilic building blocks in coordination polymers
Ovens, Jeffrey S.; Truong, Kimberley N.; Leznoff, Daniel B.; Inorganica Chimica Acta 403 (2013) 127–135; doi:10.1016/j.ica.2013.02.011

data_1517629
_publ_section_title
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 Targeting [AuCl2(CN)2]^-^ units as halophilic building blocks in
 coordination polymers
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              127
_journal_page_last               135
_journal_paper_doi               10.1016/j.ica.2013.02.011
_journal_volume                  403
_journal_year                    2013
_chemical_formula_moiety         'C4 H8 Au2 Cl4 Mn1 N4 O4'
_chemical_formula_sum            'C4 H8 Au2 Cl4 Mn N4 O4'
_chemical_formula_weight         766.81
_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_primary     direct
_cell_angle_alpha                70.780(2)
_cell_angle_beta                 87.154(2)
_cell_angle_gamma                89.710(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6722(3)
_cell_length_b                   6.7949(3)
_cell_length_c                   9.6371(4)
_cell_measurement_reflns_used    7669
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.21
_cell_measurement_theta_min      2.24
_cell_volume                     412.03(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.988
_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  0.038
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3127
_diffrn_reflns_theta_full        27.907
_diffrn_reflns_theta_max         33.223
_diffrn_reflns_theta_min         2.241
_exptl_absorpt_coefficient_mu    19.170
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4157
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_description       block
_exptl_crystal_F_000             335
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.195
_refine_diff_density_max         8.88
_refine_diff_density_min         -2.86
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0835
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.0006400
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F) + ( 0.05P)^2^ + 0.00P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0675
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0618
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              10
_reflns_limit_k_min              -9
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2849
_reflns_number_total             3127
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ICA-2013-403-127-135-8.cif
_cod_data_source_block           Mn_OH2_Au3Cl-8
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'C4 H8 Au2 Cl4 Mn1 N4 O4'
_cod_database_code               1517629