#------------------------------------------------------------------------------
#$Date: 2020-03-05 01:15:30 +0100 (jue 05 de mar de 2020) $
#$Revision: 248972 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/33/7703327.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7703327
loop_
_publ_author_name
'Cao, Senni'
'Ma, Xiufang'
'Ma, Xiaohui'
'Cen, Peipei'
'Wu, Yuewei'
'Yang, Jinhui'
'Liu, Xiangyu'
'Xie, Gang'
'Chen, Sanping'
_publ_section_title
;
 Modulating energetic performance through decorating nitrogen-rich ligands
 in high-energy MOFs.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2300
_journal_page_last               2307
_journal_paper_doi               10.1039/c9dt04803k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C3 H4 Ag N4 O2'
_chemical_formula_sum            'C3 H4 Ag N4 O2'
_chemical_formula_weight         235.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2019-11-20 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.815(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8458(15)
_cell_length_b                   6.0291(10)
_cell_length_c                   10.7271(18)
_cell_measurement_reflns_used    2021
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6740
_cell_measurement_theta_min      3.8740
_cell_volume                     553.08(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1364
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.468
_diffrn_reflns_theta_min         2.382
_exptl_absorpt_coefficient_mu    3.573
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.834
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.835
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1364
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0494P)²+7.2355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1145
_reflns_number_total             1364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04803k5.cif
_cod_data_source_block           ag-2a_tw
_cod_depositor_comments
'Adding full bibliography for 7703327--7703328.cif.'
_cod_database_code               7703327
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.900
_shelx_estimated_absorpt_t_min   0.842
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.557(5)
 0.443(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
4.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_res_file
;
TITL ag-2a_a.res in P2(1)/c
    ag-2a_tw.res
    created by SHELXL-2018/3 at 15:51:36 on 17-Jul-2018
REM Old TITL Ag-2a in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.119, Rweak 0.036, Alpha 0.095
REM <I/s> 0.800 for 116 systematic absences, Orientation as input
REM Formula found by SHELXT: C9 N2 O2 Ag
CELL 0.71073 8.8458 6.0291 10.7271 90 104.815 90
ZERR 4 0.0015 0.001 0.0018 0 0.017 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Ag N O
UNIT 12 16 4 16 8
EQIV $1 2-X,-0.5+Y,1.5-Z
ISOR 0.001 0.002 C3
ISOR 0.001 0.002 N2

L.S. 10
PLAN  5
SIZE 0.03 0.04 0.05
HTAB C3 O2_$1
BOND $H
LIST 4
CONF
fmap 2
acta
OMIT 3 1 5
OMIT -2 1 5
OMIT -8 1 5
OMIT 1 4 5
OMIT 1 2 5
OMIT -3 3 5
OMIT 0 6 5
OMIT -6 4 5
OMIT 4 0 2
OMIT -7 3 5
OMIT -10 1 7
OMIT 2 2 5
OMIT -5 2 5
REM <olex2.extras>
REM <HklSrc "%.\\Ag-2a_tw.hkl">
REM </olex2.extras>

WGHT    0.049400    7.235500
BASF   0.44285
FVAR      12.83061
AG1   3    0.587330    0.549050    0.195334    11.00000    0.01337    0.01572 =
         0.00917    0.00146    0.00101    0.00222
O2    5    1.085151    0.832566    0.646913    11.00000    0.01163    0.01699 =
         0.01643   -0.00264    0.00665   -0.00105
AFIX 147
H2    2    1.112674    0.753709    0.594428    11.00000   -1.50000
AFIX   0
N2    4    0.638786    0.453932    0.399825    11.00000    0.00824    0.00941 =
         0.00871    0.00002    0.00192   -0.00023
N3    4    0.580725    0.267481    0.438903    11.00000    0.01237    0.01424 =
         0.00679    0.00239   -0.00023    0.00284
O1    5    0.873597    0.835517    0.723796    11.00000    0.01216    0.02674 =
         0.01383   -0.00028    0.00413   -0.00278
N4    4    0.648466    0.231510    0.561371    11.00000    0.01204    0.01702 =
         0.01137    0.00136    0.00043   -0.00079
C1    1    0.934188    0.802677    0.636490    11.00000    0.00998    0.01150 =
         0.00768    0.00026   -0.00233   -0.00047
C3    1    0.751178    0.388583    0.605061    11.00000    0.00543    0.00517 =
         0.00496    0.00053    0.00136   -0.00063
AFIX  43
H3    2    0.814304    0.403105    0.688494    11.00000   -1.20000
AFIX   0
N1    4    0.746482    0.524996    0.503996    11.00000    0.01761    0.02365 =
         0.01716    0.00324    0.00408    0.00466
C2    1    0.845859    0.726299    0.502552    11.00000    0.01182    0.01583 =
         0.01452    0.00078    0.00196   -0.00457
AFIX  23
H2A   2    0.779641    0.846365    0.459676    11.00000   -1.20000
H2B   2    0.920534    0.693533    0.452772    11.00000   -1.20000
AFIX   0
HKLF 5




REM  ag-2a_a.res in P2(1)/c
REM wR2 = 0.1397, GooF = S = 1.058, Restrained GooF = 1.053 for all data
REM R1 = 0.0562 for 1145 Fo > 4sig(Fo) and 0.0636 for all 1364 data
REM 93 parameters refined using 12 restraints

END

WGHT      0.0494      7.2334

REM Highest difference peak  2.835,  deepest hole -1.787,  1-sigma level  0.349
Q1    1   0.7598  1.0462  0.3784  11.00000  0.05    2.83
Q2    1   0.5903  0.5412  0.6093  11.00000  0.05    2.45
Q3    1   0.4144  0.4515  0.2218  11.00000  0.05    1.97
Q4    1   0.7556  0.4498  0.2906  11.00000  0.05    1.65
Q5    1   0.7625  0.0335  0.5753  11.00000  0.05    1.44
;
_shelx_res_checksum              46534
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1 Ag 0.58733(7) 0.54905(10) 0.19533(6) 0.0131(2) Uani 1 1 d . .
O2 O 1.0852(6) 0.8326(10) 0.6469(6) 0.0145(12) Uani 1 1 d . .
H2 H 1.112674 0.753709 0.594428 0.022 Uiso 1 1 calc GR .
N2 N 0.6388(8) 0.4539(11) 0.3998(7) 0.0088(13) Uani 1 1 d . U
N3 N 0.5807(7) 0.2675(12) 0.4389(6) 0.0116(13) Uani 1 1 d . .
O1 O 0.8736(7) 0.8355(11) 0.7238(6) 0.0174(13) Uani 1 1 d . .
N4 N 0.6485(8) 0.2315(12) 0.5614(7) 0.0139(14) Uani 1 1 d . .
C1 C 0.9342(9) 0.8027(13) 0.6365(8) 0.0106(15) Uani 1 1 d . .
C3 C 0.7512(8) 0.3886(12) 0.6051(7) 0.0052(13) Uani 1 1 d . U
H3 H 0.814304 0.403105 0.688494 0.006 Uiso 1 1 calc R .
N1 N 0.7465(9) 0.5250(13) 0.5040(8) 0.0195(16) Uani 1 1 d . .
C2 C 0.8459(9) 0.7263(15) 0.5026(8) 0.0143(16) Uani 1 1 d . .
H2A H 0.779641 0.846365 0.459676 0.017 Uiso 1 1 calc R .
H2B H 0.920534 0.693533 0.452772 0.017 Uiso 1 1 calc R .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0134(3) 0.0157(4) 0.0092(3) 0.0015(2) 0.0010(3) 0.0022(2)
O2 0.012(3) 0.017(3) 0.016(3) -0.003(2) 0.007(2) -0.001(2)
N2 0.0082(15) 0.0094(16) 0.0087(16) 0.0000(9) 0.0019(10) -0.0002(9)
N3 0.012(3) 0.014(3) 0.007(3) 0.002(3) 0.000(3) 0.003(3)
O1 0.012(3) 0.027(4) 0.014(3) 0.000(3) 0.004(2) -0.003(2)
N4 0.012(3) 0.017(4) 0.011(3) 0.001(3) 0.000(3) -0.001(3)
C1 0.010(3) 0.011(4) 0.008(4) 0.000(3) -0.002(3) 0.000(3)
C3 0.0054(15) 0.0052(16) 0.0050(16) 0.0005(10) 0.0014(10) -0.0006(10)
N1 0.018(4) 0.024(4) 0.017(4) 0.003(3) 0.004(3) 0.005(3)
C2 0.012(3) 0.016(4) 0.015(4) 0.001(3) 0.002(3) -0.005(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Ag1 N3 137.3(2) . 2_655
N2 Ag1 O1 90.3(2) . 4_575
N2 Ag1 N4 113.4(2) . 4_565
N3 Ag1 O1 113.1(2) 2_655 4_575
N3 Ag1 N4 104.4(2) 2_655 4_565
N4 Ag1 O1 83.9(2) 4_565 4_575
C1 O2 H2 109.5 . .
N3 N2 Ag1 122.0(5) . .
N1 N2 Ag1 132.1(5) . .
N1 N2 N3 104.7(6) . .
N2 N3 Ag1 122.6(5) . 2_645
N4 N3 Ag1 127.5(6) . 2_645
N4 N3 N2 109.6(6) . .
C1 O1 Ag1 124.9(5) . 4_576
N3 N4 Ag1 127.4(5) . 4_566
C3 N4 Ag1 122.9(5) . 4_566
C3 N4 N3 109.5(7) . .
O2 C1 C2 112.6(7) . .
O1 C1 O2 123.4(8) . .
O1 C1 C2 124.0(7) . .
N4 C3 H3 127.0 . .
N4 C3 N1 106.0(7) . .
N1 C3 H3 127.0 . .
N2 N1 C3 110.1(7) . .
N2 N1 C2 122.9(7) . .
C3 N1 C2 127.0(7) . .
C1 C2 H2A 108.9 . .
C1 C2 H2B 108.9 . .
N1 C2 C1 113.3(7) . .
N1 C2 H2A 108.9 . .
N1 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.199(7) .
Ag1 N3 2.219(7) 2_655
Ag1 O1 2.568(6) 4_575
Ag1 N4 2.370(7) 4_565
O2 H2 0.8200 .
O2 C1 1.324(9) .
N2 N3 1.347(9) .
N2 N1 1.340(10) .
N3 N4 1.315(9) .
O1 C1 1.208(10) .
N4 C3 1.313(10) .
C1 C2 1.521(12) .
C3 H3 0.9300 .
C3 N1 1.353(11) .
N1 C2 1.501(11) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 O2 0.93 1.81 2.705(10) 160.0 2_746 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ag1 N2 N3 Ag1 -4.9(8) . 2_645
Ag1 N2 N3 N4 170.0(5) . .
Ag1 N2 N1 C3 -168.7(5) . .
Ag1 N2 N1 C2 10.5(11) . .
Ag1 N3 N4 Ag1 -11.0(9) 2_645 4_566
Ag1 N3 N4 C3 174.1(5) 2_645 .
Ag1 O1 C1 O2 151.4(6) 4_576 .
Ag1 O1 C1 C2 -27.6(11) 4_576 .
Ag1 N4 C3 N1 -175.7(5) 4_566 .
O2 C1 C2 N1 129.4(7) . .
N2 N3 N4 Ag1 174.5(5) . 4_566
N2 N3 N4 C3 -0.4(9) . .
N2 N1 C2 C1 167.8(7) . .
N3 N2 N1 C3 -1.6(8) . .
N3 N2 N1 C2 177.6(7) . .
N3 N4 C3 N1 -0.6(9) . .
O1 C1 C2 N1 -51.5(11) . .
N4 C3 N1 N2 1.4(9) . .
N4 C3 N1 C2 -177.8(8) . .
C3 N1 C2 C1 -13.1(12) . .
N1 N2 N3 Ag1 -173.7(5) . 2_645
N1 N2 N3 N4 1.2(8) . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.557(5)
2 0.443(5)
