Supramolecular mechanics in a metal‒organic framework
Ogborn, Joseph M.; Collings, Ines E.; Moggach, Stephen A.; Thompson, Amber L.; Goodwin, Andrew L.; Chemical Science 3 (2012) 3011–; doi:10.1039/c2sc20596c

data_1515094
_publ_section_title
;
 Supramolecular mechanics in a metal--organic framework
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3011
_journal_paper_doi               10.1039/c2sc20596c
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C4 H5 Ag1 N2'
_chemical_formula_sum            'C4 H5 Ag N2'
_chemical_formula_weight         188.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-08-08
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90
_cell_angle_beta                 95.878(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8710(13)
_cell_length_b                   5.4670(2)
_cell_length_c                   10.8393(3)
_cell_measurement_reflns_used    648
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     405.02(8)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_pressure         ' 5 600 000 '
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.337
_diffrn_measured_fraction_theta_max 0.302
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1488
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.142
_diffrn_reflns_theta_min         3.779
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.788
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.29
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0147
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         270
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.0018230
_refine_ls_shift/su_mean         0.0002636
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.07P)^2^ +23.28P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1595
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1595
_reflns_limit_h_max              2
_reflns_limit_h_min              -3
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                192
_reflns_number_total             270
_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   0.0753
_oxford_refine_ls_scale          0.1879(7)
_oxford_reflns_number_all        270
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'st1033 in P2(1)/n'
_cod_data_source_file            c2sc20596c.txt
_cod_data_source_block           5.6GPa
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H5 Ag1 N2'
_cod_database_code               1515094
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U[ISO]
SUMFIX ELEMENT SCALES
RIDE C ( 1,X'S) H ( 11,X'S) H ( 12,X'S) H ( 13,X'S)
RIDE C ( 3,X'S) H ( 31,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
DIST 1.482,.01= C(1) TO C(2)
DIST 1.345,.01= C(2) TO N(1)
DIST 1.338,.01= C(2) TO N(2)
DIST 1.351,.01= C(3) TO C(4)
DIST 1.371,.01= C(3) TO N(1)
DIST 1.377,.01= C(4) TO N(2)
ANGL 124,1= N(1) TO C(2) TO C(1)
ANGL 124,1= N(2) TO C(2) TO C(1)
ANGL 112,1= N(2) TO C(2) TO N(1)
ANGL 108,1= N(1) TO C(3) TO C(4)
ANGL 109,1= N(2) TO C(4) TO C(3)
ANGL 106,1= C(3) TO N(1) TO C(2)
ANGL 105,1= C(4) TO N(2) TO C(2)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
REM DELU START (DO NOT REMOVE THIS LINE)
VIBR .0, 0.00200 = C(1) TO C(2)
VIBR .0, 0.00200 = C(2) TO N(1)
VIBR .0, 0.00200 = C(2) TO N(2)
VIBR .0, 0.00500 = N(1) TO C(1)
VIBR .0, 0.00500 = N(2) TO C(1)
VIBR .0, 0.00500 = N(2) TO N(1)
VIBR .0, 0.00200 = C(3) TO C(4)
VIBR .0, 0.00200 = C(3) TO N(1)
VIBR .0, 0.00500 = N(1) TO C(4)
VIBR .0, 0.00200 = C(4) TO N(2)
VIBR .0, 0.00500 = N(2) TO C(3)
VIBR .0, 0.00500 = C(2) TO C(3)
VIBR .0, 0.00500 = C(2) TO C(4)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.08000 = C(1) TO C(2)
U(IJ) .0, 0.04000 = C(2) TO N(1)
U(IJ) .0, 0.04000 = C(2) TO N(2)
U(IJ) .0, 0.04000 = C(3) TO C(4)
U(IJ) .0, 0.04000 = C(3) TO N(1)
U(IJ) .0, 0.04000 = C(4) TO N(2)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
PLANAR 0.010000 C(2) C(3) C(4) N(1) N(2)
END
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