#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:54:32 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/89/4348975.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_4348975
loop_
_publ_author_name
'Hughes, Brianna C.'
'Murdock, Christopher R.'
'Jenkins, David M.'
_publ_section_title
;
 Isoreticular synthesis of 2D MOFs with rotating aryl rings
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1001
_journal_paper_doi               10.1039/C5QI00135H
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C23 H25 Ag Cl N7 O5'
_chemical_formula_weight         622.82
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-17 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 121.48
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.13(6)
_cell_length_b                   7.841(11)
_cell_length_c                   15.831(19)
_cell_measurement_temperature    100(2)
_cell_volume                     3190(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1579
_diffrn_reflns_av_sigmaI/netI    0.1485
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13662
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.013
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_platon_squeeze_details
;
;
_refine_diff_density_max         4.907
_refine_diff_density_min         -2.477
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3405
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.1955
_refine_ls_R_factor_gt           0.1449
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3884
_refine_ls_wR_factor_ref         0.4073
_reflns_number_gt                2020
_reflns_number_total             3405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5qi00135h2.cif
_cod_data_source_block           AgbiphaddNMP
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4348975
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag2 Ag 0.5000 0.2526(2) 1.0000 0.0279(5) Uani 1 2 d S
N4 N 0.4937(4) 0.0917(14) 0.8715(8) 0.024(2) Uani 1 1 d .
N3 N 0.3657(6) 0.5000 0.9995(12) 0.024(2) Uani 1 2 d S
N5 N 0.5116(6) 0.0000 0.7593(12) 0.027(4) Uiso 1 2 d S
N2 N 0.4306(4) 0.4083(14) 0.9831(8) 0.026(3) Uani 1 1 d .
C11 C 0.5044(6) 0.1391(19) 0.8029(10) 0.028(3) Uani 1 1 d .
H11 H 0.5066 0.2517 0.7870 0.034 Uiso 1 1 calc R
C12 C 0.5217(8) 0.0000 0.6743(14) 0.026(4) Uiso 1 2 d S
H12A H 0.5416 0.1003 0.6786 0.031 Uiso 0.50 1 calc PR
H12B H 0.5416 -0.1003 0.6786 0.031 Uiso 0.50 1 calc PR
C1 C 0.3945(5) 0.3532(18) 0.9982(10) 0.032(3) Uani 1 1 d D
H1 H 0.3883 0.2401 1.0066 0.038 Uiso 1 1 calc R
Cl1 Cl 0.0685(2) 0.0000 0.7290(4) 0.0401(14) Uani 1 2 d S
O4 O 0.0969(4) 0.1507(17) 0.7836(8) 0.048(3) Uani 1 1 d .
O3 O 0.0151(9) 0.0000 0.7191(15) 0.064(6) Uani 1 2 d S
O2 O 0.0623(10) 0.0000 0.6307(14) 0.071(6) Uani 1 2 d S
C22 C 0.3143(8) 0.5000 0.9980(13) 0.037(5) Uiso 1 2 d SD
H22A H 0.3139 0.4003 1.0338 0.044 Uiso 0.50 1 calc PR
H22B H 0.3139 0.5997 1.0338 0.044 Uiso 0.50 1 calc PR
O5 O 0.3282(7) 0.0000 0.9461(14) 0.062(5) Uani 1 2 d SD
C19 C 0.2345(11) 0.0000 0.812(2) 0.120(16) Uiso 1 2 d SD
H19A H 0.2239 -0.1005 0.8332 0.144 Uiso 0.50 1 calc PR
H19B H 0.2239 0.1005 0.8332 0.144 Uiso 0.50 1 calc PR
C16 C 0.3535(10) 0.0000 0.798(2) 0.085(10) Uiso 1 2 d SD
H16A H 0.3502 0.0000 0.7339 0.127 Uiso 1 2 calc SR
H16B H 0.3721 -0.1000 0.8337 0.127 Uiso 0.50 1 calc PR
H16C H 0.3721 0.1000 0.8337 0.127 Uiso 0.50 1 calc PR
C15 C 0.2932(10) 0.0000 0.8571(17) 0.24(4) Uiso 1 2 d SD
C17 C 0.2534(12) 0.0000 0.681(2) 0.102(13) Uiso 1 2 d SD
H17A H 0.2518 0.1008 0.6438 0.122 Uiso 0.50 1 calc PR
H17B H 0.2518 -0.1008 0.6438 0.122 Uiso 0.50 1 calc PR
N1 N 0.3028(11) 0.0000 0.785(2) 0.172(19) Uiso 1 2 d SD
C18 C 0.2106(12) 0.0000 0.703(2) 0.24(4) Uiso 1 2 d SD
H18A H 0.1890 -0.1003 0.6738 0.293 Uiso 0.50 1 calc PR
H18B H 0.1890 0.1003 0.6738 0.293 Uiso 0.50 1 calc PR
C32 C 0.4474(8) 0.154(3) 0.5296(17) 0.087(9) Uani 1 1 d .
H32 H 0.4623 0.2585 0.5573 0.105 Uiso 1 1 calc R
C45 C 0.1719(6) 0.5000 0.7159(14) 0.037(5) Uani 1 2 d SD
C42 C 0.2654(7) 0.5000 0.8979(13) 0.036(5) Uani 1 2 d SDU
C41 C 0.2193(8) 0.5000 0.895(2) 0.103(9) Uani 1 2 d SD
H41 H 0.2184 0.5000 0.9532 0.123 Uiso 1 2 calc SR
C46 C 0.1742(10) 0.5000 0.8034(15) 0.117(14) Uani 1 2 d SD
H46 H 0.1428 0.5000 0.8014 0.141 Uiso 1 2 calc SR
C47 C 0.4703(8) 0.0000 0.5770(15) 0.028(3) Uani 1 2 d S
C49 C 0.3775(8) 0.0000 0.3864(15) 0.028(3) Uani 1 2 d SU
C48 C 0.4009(11) 0.141(4) 0.438(2) 0.121(11) Uani 1 1 d U
H48 H 0.3840 0.2430 0.4100 0.145 Uiso 1 1 calc R
C52 C 0.2163(6) 0.5000 0.7168(13) 0.117(14) Uani 1 2 d SD
H52 H 0.2170 0.5000 0.6587 0.141 Uiso 1 2 calc SR
C53 C 0.2616(7) 0.5000 0.8095(12) 0.103(9) Uani 1 2 d SDU
H53 H 0.2927 0.5000 0.8105 0.123 Uiso 1 2 calc SR
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'
Cl Cl 0.1484 0.1585 '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 Ag2 N2 116.3(6) . 2_657
N2 Ag2 N4 122.1(4) . .
N2 Ag2 N4 92.5(4) 2_657 .
N2 Ag2 N4 92.5(4) . 2_657
N2 Ag2 N4 122.1(4) 2_657 2_657
N4 Ag2 N4 114.0(6) . 2_657
C11 N4 N4 106.2(8) . 6
C11 N4 Ag2 128.2(9) . .
N4 N4 Ag2 123.0(3) 6 .
C1 N3 C1 105.2(15) 6_565 .
C1 N3 C22 127.4(7) 6_565 .
C1 N3 C22 127.4(7) . .
C11 N5 C11 105.8(15) . 6
C11 N5 C12 127.1(8) . .
C11 N5 C12 127.1(8) 6 .
C1 N2 N2 109.4(8) . 6_565
C1 N2 Ag2 126.5(10) . .
N2 N2 Ag2 121.8(3) 6_565 .
N4 C11 N5 111.0(12) . .
N4 C11 H11 124.5 . .
N5 C11 H11 124.5 . .
C47 C12 N5 109.2(15) . .
C47 C12 H12A 109.8 . .
N5 C12 H12A 109.8 . .
C47 C12 H12B 109.8 . .
N5 C12 H12B 109.8 . .
H12A C12 H12B 108.3 . .
N2 C1 N3 107.7(12) . .
N2 C1 H1 126.2 . .
N3 C1 H1 126.2 . .
O4 Cl1 O4 109.1(10) . 6
O4 Cl1 O2 110.0(7) . .
O4 Cl1 O2 110.0(7) 6 .
O4 Cl1 O3 108.8(7) . .
O4 Cl1 O3 108.8(7) 6 .
O2 Cl1 O3 110.2(13) . .
C42 C22 N3 116.3(14) . .
C42 C22 H22A 108.2 . .
N3 C22 H22A 108.2 . .
C42 C22 H22B 108.2 . .
N3 C22 H22B 108.2 . .
H22A C22 H22B 107.4 . .
C18 C19 C15 106.0(16) . .
C18 C19 H19A 110.5 . .
C15 C19 H19A 110.5 . .
C18 C19 H19B 110.5 . .
C15 C19 H19B 110.5 . .
H19A C19 H19B 108.7 . .
N1 C16 H16A 109.5 . .
N1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O5 C15 N1 123(2) . .
O5 C15 C19 128(2) . .
N1 C15 C19 108.9(17) . .
C18 C17 N1 102.8(17) . .
C18 C17 H17A 111.2 . .
N1 C17 H17A 111.2 . .
C18 C17 H17B 111.2 . .
N1 C17 H17B 111.2 . .
H17A C17 H17B 109.1 . .
C15 N1 C16 125(3) . .
C15 N1 C17 113.7(17) . .
C16 N1 C17 121(2) . .
C17 C18 C19 108.6(18) . .
C17 C18 H18A 110.0 . .
C19 C18 H18A 110.0 . .
C17 C18 H18B 110.0 . .
C19 C18 H18B 110.0 . .
H18A C18 H18B 108.4 . .
C47 C32 C48 116(2) . .
C47 C32 H32 121.9 . .
C48 C32 H32 121.9 . .
C52 C45 C46 118.5(18) . .
C52 C45 C49 115.6(15) . 7_556
C46 C45 C49 125.9(16) . 7_556
C53 C42 C41 115.8(18) . .
C53 C42 C22 127.2(16) . .
C41 C42 C22 117.0(17) . .
C42 C41 C46 117(2) . .
C42 C41 H41 121.4 . .
C46 C41 H41 121.4 . .
C45 C46 C41 125(2) . .
C45 C46 H46 117.4 . .
C41 C46 H46 117.4 . .
C32 C47 C32 119(2) 6 .
C32 C47 C12 120.3(11) 6 .
C32 C47 C12 120.3(11) . .
C48 C49 C48 111(3) . 6
C48 C49 C45 124.3(13) . 7_556
C48 C49 C45 124.2(13) 6 7_556
C49 C48 C32 128(2) . .
C49 C48 H48 115.9 . .
C32 C48 H48 115.9 . .
C45 C52 C53 116.0(17) . .
C45 C52 H52 122.0 . .
C53 C52 H52 122.0 . .
C42 C53 C52 127.3(18) . .
C42 C53 H53 116.4 . .
C52 C53 H53 116.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag2 N2 2.314(12) .
Ag2 N2 2.314(12) 2_657
Ag2 N4 2.316(10) .
Ag2 N4 2.316(10) 2_657
N4 C11 1.336(16) .
N4 N4 1.44(2) 6
N3 C1 1.449(17) 6_565
N3 C1 1.449(16) .
N3 C22 1.53(3) .
N5 C11 1.368(16) .
N5 C11 1.368(16) 6
N5 C12 1.53(3) .
N2 C1 1.302(17) .
N2 N2 1.44(2) 6_565
C11 H11 0.9300 .
C12 C47 1.51(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C1 H1 0.9300 .
Cl1 O4 1.450(13) .
Cl1 O4 1.450(13) 6
Cl1 O2 1.467(19) .
Cl1 O3 1.53(2) .
C22 C42 1.50(2) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
O5 C15 1.243(17) .
C19 C18 1.497(19) .
C19 C15 1.523(18) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C16 N1 1.434(18) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C15 N1 1.317(18) .
C17 C18 1.496(19) .
C17 N1 1.54(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C32 C47 1.40(2) .
C32 C48 1.40(3) .
C32 H32 0.9300 .
C45 C52 1.330(17) .
C45 C46 1.351(17) .
C45 C49 1.52(3) 7_556
C42 C53 1.343(17) .
C42 C41 1.369(18) .
C41 C46 1.378(18) .
C41 H41 0.9300 .
C46 H46 0.9300 .
C47 C32 1.40(2) 6
C49 C48 1.34(3) .
C49 C48 1.34(3) 6
C49 C45 1.52(3) 7_556
C48 H48 0.9300 .
C52 C53 1.386(15) .
C52 H52 0.9300 .
C53 H53 0.9300 .
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
N2 Ag2 N4 C11 91.5(12) . .
N2 Ag2 N4 C11 -32.0(12) 2_657 .
N4 Ag2 N4 C11 -158.9(13) 2_657 .
N2 Ag2 N4 N4 -109.6(4) . 6
N2 Ag2 N4 N4 127.0(3) 2_657 6
N4 Ag2 N4 N4 0.000(6) 2_657 6
N2 Ag2 N2 C1 -160.9(12) 2_657 .
N4 Ag2 N2 C1 87.5(12) . .
N4 Ag2 N2 C1 -33.0(11) 2_657 .
N2 Ag2 N2 N2 0.0 2_657 6_565
N4 Ag2 N2 N2 -111.6(4) . 6_565
N4 Ag2 N2 N2 128.0(3) 2_657 6_565
N4 N4 C11 N5 -0.4(13) 6 .
Ag2 N4 C11 N5 161.3(10) . .
C11 N5 C11 N4 1(2) 6 .
C12 N5 C11 N4 176.7(15) . .
C11 N5 C12 C47 -87.6(16) . .
C11 N5 C12 C47 87.6(16) 6 .
N2 N2 C1 N3 5.3(12) 6_565 .
Ag2 N2 C1 N3 168.2(9) . .
C1 N3 C1 N2 -8.3(18) 6_565 .
C22 N3 C1 N2 169.3(15) . .
C1 N3 C22 C42 88.5(15) 6_565 .
C1 N3 C22 C42 -88.5(15) . .
C18 C19 C15 O5 180.000(10) . .
C18 C19 C15 N1 0.000(8) . .
O5 C15 N1 C16 0.000(14) . .
C19 C15 N1 C16 180.000(12) . .
O5 C15 N1 C17 180.000(10) . .
C19 C15 N1 C17 0.000(9) . .
C18 C17 N1 C15 0.000(6) . .
C18 C17 N1 C16 180.000(10) . .
N1 C17 C18 C19 0.000(9) . .
C15 C19 C18 C17 0.000(8) . .
N3 C22 C42 C53 0.000(8) . .
N3 C22 C42 C41 180.000(9) . .
C53 C42 C41 C46 0.000(8) . .
C22 C42 C41 C46 180.000(7) . .
C52 C45 C46 C41 0.000(8) . .
C49 C45 C46 C41 180.000(10) 7_556 .
C42 C41 C46 C45 0.000(12) . .
C48 C32 C47 C32 3(5) . 6
C48 C32 C47 C12 178(2) . .
N5 C12 C47 C32 -93(2) . 6
N5 C12 C47 C32 93(2) . .
C48 C49 C48 C32 8(6) 6 .
C45 C49 C48 C32 -176(3) 7_556 .
C47 C32 C48 C49 -6(5) . .
C46 C45 C52 C53 0.000(6) . .
C49 C45 C52 C53 180.000(5) 7_556 .
C41 C42 C53 C52 0.000(6) . .
C22 C42 C53 C52 180.000(8) . .
C45 C52 C53 C42 0.000(6) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.047 0.500 416 172 ' '
2 0.750 -0.042 0.500 416 172 ' '
