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_4125037
_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         'C14 H12 Ag5 Cd2 N10 O2, C36 H30 N P2'
_chemical_formula_sum            'C50 H42 Ag5 Cd2 N11 O2 P2'
_chemical_formula_weight         1655.04
_chemical_melting_point          ?
_chemical_name_systematic
;
bis(triphenylphosphoranylidene)ammonium cadmium dicyanoargentate ethanolate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2015-12-09
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                90
_cell_angle_beta                 99.310(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.5577(8)
_cell_length_b                   15.8350(4)
_cell_length_c                   13.9531(4)
_cell_measurement_reflns_used    12171
_cell_measurement_temperature    282
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     6226.6(3)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
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_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      282
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.031
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_diffrn_reflns_limit_h_min       -35
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_number            33255
_diffrn_reflns_theta_full        75.175
_diffrn_reflns_theta_max         76.709
_diffrn_reflns_theta_min         3.136
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.499
_exptl_absorpt_correction_T_max  0.555
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_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
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.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.036
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_refine_diff_density_min         -1.62
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6506
_refine_ls_number_restraints     1808
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0069040
_refine_ls_shift/su_mean         0.0001264
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.07P)^2^ +11.24P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_max              35
_reflns_limit_h_min              -35
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5585
_reflns_number_total             6506
_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   0.0452
_oxford_refine_ls_scale          1.006(3)
_oxford_reflns_number_all        6506
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 081jah15
_cod_data_source_file            ja5b13446_si_001.cif
_cod_data_source_block           3c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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      'C 2/c'
_cod_database_code               4125037