Negative area compressibility in silver(I) tricyanomethanide.
Hodgson, Sarah A.; Adamson, Jasper; Hunt, Sarah J.; Cliffe, Matthew J.; Cairns, Andrew B.; Thompson, Amber L.; Tucker, Matthew G.; Funnell, Nicholas P.; Goodwin, Andrew L.; Chemical communications (Cambridge, England) 50 (2014) 5264–5266; doi:10.1039/c3cc47032f

data_7115398
_publ_section_title
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 Negative area compressibility in silver(I) tricyanomethanide.
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_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5264
_journal_page_last               5266
_journal_paper_doi               10.1039/c3cc47032f
_journal_volume                  50
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C4 Ag1 N3'
_chemical_formula_sum            'C4 Ag N3'
_chemical_formula_weight         197.93
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9645(10)
_cell_length_b                   10.138(6)
_cell_length_c                   6.1945(10)
_cell_measurement_reflns_used    290
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     500.2(3)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_pressure         83000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.596
_diffrn_measured_fraction_theta_max 0.559
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            642
_diffrn_reflns_theta_full        19.250
_diffrn_reflns_theta_max         24.679
_diffrn_reflns_theta_min         3.253
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.891
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
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_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    2.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9518
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         246
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.0000579
_refine_ls_shift/su_mean         0.0000135
_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: 
 0.370E+04 -0.320E+04 0.472E+04 -0.140E+04 0.125E+04 
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1042
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1042
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_gt                215
_reflns_number_total             250
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.14
_oxford_diffrn_Wilson_scale      0.23
_oxford_refine_ls_r_factor_ref   0.0537
_oxford_refine_ls_scale          2.21(7)
_oxford_reflns_number_all        246
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c3cc47032f.txt
_cod_data_source_block           global1
_cod_original_sg_symbol_H-M      'I m a 2 '
_cod_original_formula_sum        'C4 Ag1 N3'
_cod_database_code               7115398
_iucr_refine_instruction_details_constraints
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BLOCK SCALE X'S 
CONT AG(1,U'S) 
CONT N(1,U[ISO]) UNTIL LAST 
END                                                                             
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_iucr_refine_instruction_details_restraints
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NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.150000 , 0.050000 = N(1) TO C(1) 
DISTANCE 1.150000 , 0.050000 = N(2) TO C(2) 
DISTANCE 1.400000 , 0.050000 = C(2) TO C(3) 
DISTANCE 1.400000 , 0.020000 = C(1) TO C(3,4,1,1,1,1) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00500 = N(1) TO N(2,2) 
VIBR .0, 0.00500 = N(2) TO N(2,2) 
VIBR .0, 0.00500 = N(2) TO N(1) 
VIBR .0, 0.00200 = N(1) TO C(1) 
VIBR .0, 0.00200 = C(1) TO C(3,3,1,-1,1,1) 
VIBR .0, 0.00500 = N(1) TO C(3,3,1,-1,1,1) 
VIBR .0, 0.00200 = N(2) TO C(2) 
VIBR .0, 0.00200 = C(2) TO C(3) 
VIBR .0, 0.00500 = C(3) TO N(2) 
VIBR .0, 0.00500 = C(2) TO C(1,3,1,0,1,-1) 
VIBR .0, 0.00500 = C(2,2,1,1) TO C(1,3,1,0,1,-1) 
VIBR .0, 0.00500 = C(2,2,1,1) TO C(2) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = N(1) TO C(1) 
U(IJ) .0, 0.04000 = C(1) TO C(3,3,1,-1,1,1) 
U(IJ) .0, 0.04000 = N(2) TO C(2) 
U(IJ) .0, 0.04000 = C(2) TO C(3) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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