Rational Design of Materials with Extreme Negative Compressibility: Selective Soft-Mode Frustration in KMn[Ag(CN)2]3
Andrew B. Cairns; Amber L. Thompson; Matthew G. Tucker; Julien Haines; Andrew L. Goodwin; Journal of the American Chemical Society 134 (2012) 4454–4456; doi:10.1021/ja204908m

data_4117622
_publ_contact_author             'Andrew L. Goodwin'
_publ_contact_author_email       andrew.goodwin@chem.ox.ac.uk
_publ_section_title
;
 Rational Design of Materials with Extreme Negative Compressibility:
 Selective Soft-Mode Frustration in KMn[Ag(CN)2]3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4454
_journal_page_last               4456
_journal_paper_doi               10.1021/ja204908m
_journal_volume                  134
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C6 Ag3 K1 Mn1 N6'
_chemical_formula_sum            'C6 Ag3 K Mn N6'
_chemical_formula_weight         573.74
_chemical_name_systematic        'Potassium Manganese Dicyanoargentate'
_space_group_IT_number           149
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2'
_symmetry_space_group_name_H-M   'P 3 1 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_audit_creation_date             11-05-27
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.8660(2)
_cell_length_b                   6.8660(2)
_cell_length_c                   8.1895(4)
_cell_measurement_reflns_used    493
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     334.35(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'ATOMIC COORDINATES FROM 100K SOLUTION'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3050
_diffrn_reflns_theta_full        27.354
_diffrn_reflns_theta_max         27.354
_diffrn_reflns_theta_min         5.942
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.544
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.849
_exptl_crystal_description       block
_exptl_crystal_F_000             263
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.70
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.05(10)
_refine_ls_extinction_coef       125(6)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.8782
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.0000372
_refine_ls_shift/su_mean         0.0000087
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 25.3 41.7 26.5 12.9 3.74 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0599
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0599
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              -8
_reflns_limit_l_max              0
_reflns_limit_l_min              -10
_reflns_number_gt                490
_reflns_number_total             513
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.76
_oxford_diffrn_Wilson_scale      3.72
_oxford_refine_ls_r_factor_ref   0.0257
_oxford_refine_ls_scale          0.656(4)
_oxford_reflns_number_all        511
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 005abc11-200K
_cod_data_source_file            ja204908m_si_001_3.cif
_cod_data_source_block           200K
_cod_original_sg_symbol_H-M      'P 3 1 2 '
_cod_original_formula_sum        'C6 Ag3 K1 Mn1 N6'
_cod_database_code               4117622
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT EXTPARAM 
CONT ENANTIO 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;