#------------------------------------------------------------------------------
#$Date: 2017-07-11 04:11:57 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/04/7120412.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_7120412
loop_
_publ_author_name
'Li, Cheng-Peng'
'Zhou, Hang'
'Wang, Si'
'Chen, Jing'
'Wang, Zhongliang'
'Du, Miao'
_publ_section_title
;
 Highly efficient Cr2O72-- removal of a 3D metal--organic framework
 fabricated by tandem single-crystal to single-crystal transformations
 from a 1D coordination array
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04527A
_journal_year                    2017
_chemical_formula_sum            'C17 H16.5 Ag N7 O4.25'
_chemical_formula_weight         494.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.2720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0544(6)
_cell_length_b                   14.8631(9)
_cell_length_c                   13.3957(8)
_cell_measurement_reflns_used    7526
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.38
_cell_volume                     1981.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14413
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.271
_diffrn_reflns_theta_min         2.059
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6166
_refine_diff_density_max         1.265
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0498P)²+4.9056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4347
_reflns_number_total             4915
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc04527a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C17 H16.50 Ag N7 O4.25'
_cod_database_code               7120412
_shelx_shelxl_version_number     2014/7
_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_min   0.801
_shelx_estimated_absorpt_t_max   0.816
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.43397(2) 0.49646(2) 0.59165(2) 0.01231(8) Uani 1 1 d . . . . .
O4 O 0.025(4) 0.7105(12) 0.5282(11) 0.0380(15) Uani 0.281(7) 1 d . . P A 1
O4' O 0.0675(6) 0.7040(4) 0.6283(4) 0.0380(15) Uani 0.469(7) 1 d . . P A 2
N1 N 0.3031(2) 0.55887(15) 0.44586(17) 0.0138(4) Uani 1 1 d . . . . .
O5 O 0.081(6) 0.717(3) 0.535(3) 0.044(3) Uani 0.087(18) 1 d . . P B 3
O5' O -0.0301(13) 0.7217(11) 0.5374(7) 0.044(3) Uani 0.413(18) 1 d . . P B 4
N2 N 0.1791(2) 0.51883(16) 0.41413(17) 0.0139(4) Uani 1 1 d . . . . .
N3 N 0.1857(2) 0.65091(14) 0.33947(16) 0.0123(4) Uani 1 1 d . . . . .
N4 N -0.2546(2) 0.52230(17) 0.30605(19) 0.0180(5) Uani 1 1 d . . . . .
N5 N 0.0402(2) 0.88088(15) 0.17545(18) 0.0162(4) Uani 1 1 d . . . . .
N6 N 0.5421(2) 0.66092(15) 0.41465(17) 0.0145(4) Uani 1 1 d . . . . .
N7 N 0.2144(5) 0.0293(3) 0.3454(4) 0.0434(6) Uani 0.863(5) 1 d D . P C 1
O1 O 0.1173(3) 0.0796(2) 0.3278(3) 0.0434(6) Uani 0.863(5) 1 d D . P C 1
O2 O 0.2083(4) -0.0346(2) 0.4045(3) 0.0434(6) Uani 0.863(5) 1 d D . P C 1
N7' N 0.188(2) 0.0211(19) 0.363(3) 0.0434(6) Uani 0.137(5) 1 d D . P C 2
O1' O 0.2999(18) 0.0020(13) 0.3458(17) 0.0434(6) Uani 0.137(5) 1 d D . P C 2
O2' O 0.1328(19) -0.0282(15) 0.4183(16) 0.0434(6) Uani 0.137(5) 1 d D . P C 2
C1 C 0.3056(3) 0.63708(17) 0.40004(19) 0.0128(5) Uani 1 1 d . . . . .
C2 C 0.1111(3) 0.57491(17) 0.35061(19) 0.0127(5) Uani 1 1 d . . . . .
C3 C 0.4209(3) 0.69978(17) 0.41339(19) 0.0132(5) Uani 1 1 d . . . . .
C4 C 0.4036(3) 0.79217(18) 0.4244(2) 0.0188(5) Uani 1 1 d . . . . .
H4 H 0.3166 0.8170 0.4249 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5167(3) 0.84696(19) 0.4348(2) 0.0232(6) Uani 1 1 d . . . . .
H5 H 0.5081 0.9102 0.4415 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6429(3) 0.8081(2) 0.4353(2) 0.0230(6) Uani 1 1 d . . . . .
H6 H 0.7217 0.8442 0.4419 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6507(3) 0.71526(19) 0.4259(2) 0.0191(5) Uani 1 1 d . . . . .
H7 H 0.7368 0.6887 0.4274 0.023 Uiso 1 1 calc R U . . .
C8 C -0.1270(3) 0.53431(19) 0.3500(2) 0.0152(5) Uani 1 1 d . . . . .
H8 H -0.1060 0.5253 0.4208 0.018 Uiso 1 1 calc R U . . .
C9 C -0.0247(3) 0.55929(17) 0.2962(2) 0.0134(5) Uani 1 1 d . . . . .
C10 C -0.0538(3) 0.5708(2) 0.1921(2) 0.0194(5) Uani 1 1 d . . . . .
H10 H 0.0147 0.5868 0.1534 0.023 Uiso 1 1 calc R U . . .
C11 C -0.1860(3) 0.5582(2) 0.1461(2) 0.0217(6) Uani 1 1 d . . . . .
H11 H -0.2094 0.5651 0.0752 0.026 Uiso 1 1 calc R U . . .
C12 C -0.2827(3) 0.5356(2) 0.2058(2) 0.0191(5) Uani 1 1 d . . . . .
H12 H -0.3732 0.5291 0.1745 0.023 Uiso 1 1 calc R U . . .
C13 C -0.0287(3) 0.84153(19) 0.2423(2) 0.0197(6) Uani 1 1 d . . . . .
H13 H -0.1132 0.8663 0.2514 0.024 Uiso 1 1 calc R U . . .
C14 C 0.0169(3) 0.76661(19) 0.2987(2) 0.0189(5) Uani 1 1 d . . . . .
H14 H -0.0334 0.7416 0.3468 0.023 Uiso 1 1 calc R U . . .
C15 C 0.1385(3) 0.72929(17) 0.28252(19) 0.0135(5) Uani 1 1 d . . . . .
C16 C 0.2109(3) 0.76693(18) 0.2122(2) 0.0138(5) Uani 1 1 d . . . . .
H16 H 0.2928 0.7410 0.1985 0.017 Uiso 1 1 calc R U . . .
C17 C 0.1585(3) 0.84430(18) 0.1625(2) 0.0152(5) Uani 1 1 d . . . . .
H17 H 0.2094 0.8727 0.1169 0.018 Uiso 1 1 calc R U . . .
O3 O 0.9778(4) 0.8894(2) 0.4816(2) 0.0580(9) Uani 1 1 d . . . . .
H3A H 0.9742 0.8736 0.5422 0.087 Uiso 1 1 d R U . . .
H3B H 1.0409 0.9276 0.4829 0.087 Uiso 1 1 d R U . . .
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'
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'
Ag Ag -0.8971 1.1015 '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
N5 Ag1 N6 139.13(8) 4_676 3_666
N5 Ag1 N1 104.62(8) 4_676 .
N6 Ag1 N1 113.89(8) 3_666 .
N5 Ag1 N4 98.30(8) 4_676 3_566
N6 Ag1 N4 89.66(8) 3_666 3_566
N1 Ag1 N4 98.02(8) . 3_566
N5 Ag1 Ag1 98.26(6) 4_676 3_666
N6 Ag1 Ag1 86.86(6) 3_666 3_666
N1 Ag1 Ag1 64.28(6) . 3_666
N4 Ag1 Ag1 158.38(6) 3_566 3_666
C1 N1 N2 108.2(2) . .
C1 N1 Ag1 132.94(18) . .
N2 N1 Ag1 116.69(16) . .
C2 N2 N1 106.7(2) . .
C1 N3 C2 105.1(2) . .
C1 N3 C15 129.3(2) . .
C2 N3 C15 125.5(2) . .
C8 N4 C12 117.9(2) . .
C8 N4 Ag1 120.42(18) . 3_566
C12 N4 Ag1 120.78(19) . 3_566
C13 N5 C17 117.5(2) . .
C13 N5 Ag1 114.81(18) . 4_575
C17 N5 Ag1 127.64(18) . 4_575
C3 N6 C7 117.5(2) . .
C3 N6 Ag1 121.49(17) . 3_666
C7 N6 Ag1 120.94(19) . 3_666
O1 N7 O2 118.5(4) . .
O1' N7' O2' 119.0(14) . .
N1 C1 N3 109.6(2) . .
N1 C1 C3 124.6(2) . .
N3 C1 C3 125.8(2) . .
N2 C2 N3 110.6(2) . .
N2 C2 C9 125.5(2) . .
N3 C2 C9 123.9(2) . .
N6 C3 C4 123.2(2) . .
N6 C3 C1 115.1(2) . .
C4 C3 C1 121.8(2) . .
C5 C4 C3 118.4(3) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
C4 C5 C6 119.3(3) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C7 C6 C5 118.3(3) . .
C7 C6 H6 120.8 . .
C5 C6 H6 120.8 . .
N6 C7 C6 123.4(3) . .
N6 C7 H7 118.3 . .
C6 C7 H7 118.3 . .
N4 C8 C9 122.6(2) . .
N4 C8 H8 118.7 . .
C9 C8 H8 118.7 . .
C8 C9 C10 119.2(2) . .
C8 C9 C2 119.3(2) . .
C10 C9 C2 121.5(2) . .
C9 C10 C11 118.3(3) . .
C9 C10 H10 120.8 . .
C11 C10 H10 120.8 . .
C12 C11 C10 118.7(3) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
N4 C12 C11 123.2(3) . .
N4 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
N5 C13 C14 123.5(3) . .
N5 C13 H13 118.3 . .
C14 C13 H13 118.3 . .
C13 C14 C15 117.8(3) . .
C13 C14 H14 121.1 . .
C15 C14 H14 121.1 . .
C14 C15 C16 120.3(2) . .
C14 C15 N3 118.2(2) . .
C16 C15 N3 121.5(2) . .
C15 C16 C17 117.3(2) . .
C15 C16 H16 121.4 . .
C17 C16 H16 121.4 . .
N5 C17 C16 123.6(2) . .
N5 C17 H17 118.2 . .
C16 C17 H17 118.2 . .
H3A O3 H3B 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N5 2.319(2) 4_676
Ag1 N6 2.354(2) 3_666
Ag1 N1 2.381(2) .
Ag1 N4 2.433(2) 3_566
Ag1 Ag1 2.9566(4) 3_666
N1 C1 1.316(3) .
N1 N2 1.391(3) .
N2 C2 1.311(3) .
N3 C1 1.368(3) .
N3 C2 1.376(3) .
N3 C15 1.435(3) .
N4 C8 1.344(3) .
N4 C12 1.346(4) .
N4 Ag1 2.433(2) 3_566
N5 C13 1.342(4) .
N5 C17 1.342(4) .
N5 Ag1 2.319(2) 4_575
N6 C3 1.347(3) .
N6 C7 1.348(3) .
N6 Ag1 2.354(2) 3_666
N7 O1 1.226(5) .
N7 O2 1.243(5) .
N7' O1' 1.217(10) .
N7' O2' 1.228(10) .
C1 C3 1.478(4) .
C2 C9 1.471(3) .
C3 C4 1.395(4) .
C4 C5 1.389(4) .
C4 H4 0.9500 .
C5 C6 1.394(5) .
C5 H5 0.9500 .
C6 C7 1.389(4) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.389(4) .
C8 H8 0.9500 .
C9 C10 1.394(4) .
C10 C11 1.395(4) .
C10 H10 0.9500 .
C11 C12 1.387(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.386(4) .
C13 H13 0.9500 .
C14 C15 1.388(4) .
C14 H14 0.9500 .
C15 C16 1.388(4) .
C16 C17 1.394(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
O3 H3A 0.8502 .
O3 H3B 0.8499 .
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
C1 N1 N2 C2 -0.4(3) .
Ag1 N1 N2 C2 164.93(17) .
N2 N1 C1 N3 0.8(3) .
Ag1 N1 C1 N3 -161.14(18) .
N2 N1 C1 C3 -179.6(2) .
Ag1 N1 C1 C3 18.5(4) .
C2 N3 C1 N1 -0.9(3) .
C15 N3 C1 N1 174.0(2) .
C2 N3 C1 C3 179.5(2) .
C15 N3 C1 C3 -5.7(4) .
N1 N2 C2 N3 -0.2(3) .
N1 N2 C2 C9 178.5(2) .
C1 N3 C2 N2 0.7(3) .
C15 N3 C2 N2 -174.4(2) .
C1 N3 C2 C9 -178.0(2) .
C15 N3 C2 C9 6.8(4) .
C7 N6 C3 C4 -0.9(4) .
Ag1 N6 C3 C4 175.1(2) 3_666
C7 N6 C3 C1 179.5(2) .
Ag1 N6 C3 C1 -4.4(3) 3_666
N1 C1 C3 N6 42.8(4) .
N3 C1 C3 N6 -137.6(3) .
N1 C1 C3 C4 -136.8(3) .
N3 C1 C3 C4 42.8(4) .
N6 C3 C4 C5 1.6(4) .
C1 C3 C4 C5 -178.8(3) .
C3 C4 C5 C6 -0.9(4) .
C4 C5 C6 C7 -0.4(4) .
C3 N6 C7 C6 -0.5(4) .
Ag1 N6 C7 C6 -176.6(2) 3_666
C5 C6 C7 N6 1.1(5) .
C12 N4 C8 C9 -0.2(4) .
Ag1 N4 C8 C9 -169.6(2) 3_566
N4 C8 C9 C10 -1.3(4) .
N4 C8 C9 C2 177.4(3) .
N2 C2 C9 C8 52.1(4) .
N3 C2 C9 C8 -129.3(3) .
N2 C2 C9 C10 -129.2(3) .
N3 C2 C9 C10 49.3(4) .
C8 C9 C10 C11 1.1(4) .
C2 C9 C10 C11 -177.5(3) .
C9 C10 C11 C12 0.5(4) .
C8 N4 C12 C11 2.0(4) .
Ag1 N4 C12 C11 171.3(2) 3_566
C10 C11 C12 N4 -2.1(5) .
C17 N5 C13 C14 0.9(4) .
Ag1 N5 C13 C14 179.0(2) 4_575
N5 C13 C14 C15 -1.9(5) .
C13 C14 C15 C16 0.3(4) .
C13 C14 C15 N3 -179.1(3) .
C1 N3 C15 C14 -124.8(3) .
C2 N3 C15 C14 49.1(4) .
C1 N3 C15 C16 55.9(4) .
C2 N3 C15 C16 -130.2(3) .
C14 C15 C16 C17 2.2(4) .
N3 C15 C16 C17 -178.4(2) .
C13 N5 C17 C16 1.9(4) .
Ag1 N5 C17 C16 -176.0(2) 4_575
C15 C16 C17 N5 -3.4(4) .
