Dicyanometallates as Model Extended Frameworks.
Hill, Joshua A.; Thompson, Amber L.; Goodwin, Andrew L.; Journal of the American Chemical Society 138 (2016) 5886–5896; doi:10.1021/jacs.5b13446

data_4125040
_publ_section_title
;
 Dicyanometallates as Model Extended Frameworks.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5886
_journal_page_last               5896
_journal_paper_doi               10.1021/jacs.5b13446
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C6 Au3 Cd N6, C36 H30 N P2'
_chemical_formula_sum            'C42 H30 Au3 Cd N7 P2'
_chemical_formula_weight         1398.00
_chemical_name_systematic
;
bis(triphenylphosphoranylidene)ammonium cadmium dicyanoaurate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
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_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2015-12-03
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_cell_angle_beta                 92.3725(16)
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_cell_length_a                   16.8455(3)
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_cell_measurement_theta_max      76
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_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
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_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         4.065
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; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
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_refine_ls_shift/su_mean         0.0000324
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 9.39P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
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_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0270
_oxford_refine_ls_scale          1.0234(17)
_oxford_reflns_number_all        4661
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 048jah13
_cod_data_source_file            ja5b13446_si_001.cif
_cod_data_source_block           5b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125033--4125042.cif.
;
_cod_original_sg_symbol_H-M      'I 2/a '
_cod_original_formula_sum        'C42 H30 Au3 Cd1 N7 P2'
_cod_database_code               4125040