#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:54:32 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/89/4348972.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_4348972
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            'C17 H23 Ag Cl N7 O6'
_chemical_formula_weight         564.74
_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                 124.6690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2466(16)
_cell_length_b                   7.9440(6)
_cell_length_c                   15.8517(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2200.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX II'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10334
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0167P)²+4.5821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                1935
_reflns_number_total             2014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5qi00135h2.cif
_cod_data_source_block           Agphenyl
_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               4348972
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
Ag1 Ag 0.0000 0.25258(2) 0.0000 0.01498(7) Uani 1 2 d S
Cl1 Cl 0.12332(3) 0.5000 0.41909(4) 0.01613(13) Uani 1 2 d S
N2 N 0.04033(11) 0.0000 0.27538(15) 0.0134(4) Uani 1 2 d S
C6 C -0.01835(13) 0.0000 0.37195(17) 0.0132(5) Uani 1 2 d S
O2 O 0.16285(8) 0.35162(18) 0.42136(12) 0.0334(4) Uani 1 1 d .
N4 N 0.20461(11) 0.5000 0.26418(15) 0.0158(4) Uani 1 2 d S
O3 O 0.04730(11) 0.5000 0.32593(15) 0.0286(5) Uani 1 2 d S
N3 N 0.10365(8) 0.41254(19) 0.11835(11) 0.0161(3) Uani 1 1 d .
N1 N 0.00877(8) 0.08740(19) 0.12538(10) 0.0149(3) Uani 1 1 d .
C2 C 0.16472(10) 0.3646(2) 0.20691(13) 0.0169(4) Uani 1 1 d .
H2 H 0.1785 0.2533 0.2273 0.020 Uiso 1 1 calc R
C3 C 0.27717(14) 0.5000 0.36752(18) 0.0192(6) Uani 1 2 d S
H3A H 0.2787 0.4013 0.4047 0.023 Uiso 0.50 1 calc PR
H3B H 0.2787 0.5987 0.4047 0.023 Uiso 0.50 1 calc PR
C7 C -0.05273(10) -0.1506(2) 0.36851(13) 0.0186(4) Uani 1 1 d .
H7 H -0.0309 -0.2522 0.3688 0.022 Uiso 1 1 calc R
C8 C -0.11976(10) -0.1502(2) 0.36466(14) 0.0201(4) Uani 1 1 d .
H8 H -0.1424 -0.2517 0.3626 0.024 Uiso 1 1 calc R
C4 C 0.34692(14) 0.5000 0.36380(17) 0.0157(5) Uani 1 2 d S
C1 C 0.02771(9) 0.1351(2) 0.21597(13) 0.0149(4) Uani 1 1 d .
H1 H 0.0319 0.2465 0.2366 0.018 Uiso 1 1 calc R
C5 C 0.05564(14) 0.0000 0.37886(18) 0.0145(5) Uani 1 2 d S
H5A H 0.0854 0.0988 0.4163 0.017 Uiso 0.50 1 calc PR
H5B H 0.0854 -0.0988 0.4163 0.017 Uiso 0.50 1 calc PR
C9 C 0.73155(16) 0.0000 0.9055(2) 0.0257(6) Uani 1 2 d S
C11 C 0.82961(17) 0.0000 1.0864(2) 0.0412(8) Uani 1 2 d S
H11A H 0.8581 0.0992 1.1251 0.049 Uiso 0.50 1 calc PR
H11B H 0.8581 -0.0992 1.1251 0.049 Uiso 0.50 1 calc PR
C12 C 0.75110(17) 0.0000 1.0666(2) 0.0356(7) Uani 1 2 d S
H12A H 0.7440 -0.0993 1.0959 0.043 Uiso 0.50 1 calc PR
H12B H 0.7440 0.0993 1.0959 0.043 Uiso 0.50 1 calc PR
C10 C 0.81726(17) 0.0000 0.9827(2) 0.0373(8) Uani 1 2 d S
H10A H 0.8399 -0.0993 0.9746 0.045 Uiso 0.50 1 calc PR
H10B H 0.8399 0.0993 0.9746 0.045 Uiso 0.50 1 calc PR
C13 C 0.61609(16) 0.0000 0.9055(2) 0.0319(7) Uani 1 2 d S
H13A H 0.6005 0.1058 0.9173 0.048 Uiso 0.50 1 calc PR
H13B H 0.6022 -0.0896 0.9325 0.048 Uiso 0.50 1 calc PR
H13C H 0.5912 -0.0162 0.8332 0.048 Uiso 0.50 1 calc PR
N5 N 0.69823(13) 0.0000 0.95607(18) 0.0261(5) Uani 1 2 d S
O1 O 0.69723(13) 0.0000 0.81168(16) 0.0420(6) Uani 1 2 d S
O4 O 0.11857(15) 0.5000 0.50508(17) 0.0452(6) Uani 1 2 d S
O5 O 0.76782(11) 0.0000 0.71135(15) 0.0261(4) Uani 1 2 d SD
H15 H 0.745(2) 0.0000 0.748(2) 0.064(13) Uiso 1 2 d SD
H16 H 0.7305(17) 0.0000 0.6432(14) 0.061(12) Uiso 1 2 d SD
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'
Cl Cl 0.1484 0.1585 '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
N3 Ag1 N3 112.88(7) . 2
N3 Ag1 N1 92.35(5) . .
N3 Ag1 N1 126.15(5) 2 .
N3 Ag1 N1 126.15(5) . 2
N3 Ag1 N1 92.35(5) 2 2
N1 Ag1 N1 110.39(7) . 2
O4 Cl1 O2 109.59(9) . 6_565
O4 Cl1 O2 109.59(9) . .
O2 Cl1 O2 110.35(12) 6_565 .
O4 Cl1 O3 109.44(14) . .
O2 Cl1 O3 108.93(8) 6_565 .
O2 Cl1 O3 108.93(8) . .
C1 N2 C1 105.25(19) 6 .
C1 N2 C5 127.19(10) 6 .
C1 N2 C5 127.19(10) . .
C7 C6 C7 119.2(2) 6 .
C7 C6 C5 120.38(11) 6 .
C7 C6 C5 120.38(11) . .
C2 N4 C2 105.6(2) . 6_565
C2 N4 C3 127.22(10) . .
C2 N4 C3 127.22(10) 6_565 .
C2 N3 N3 106.83(10) . 6_565
C2 N3 Ag1 128.11(12) . .
N3 N3 Ag1 123.56(4) 6_565 .
C1 N1 N1 106.83(10) . 6
C1 N1 Ag1 127.38(12) . .
N1 N1 Ag1 124.80(4) 6 .
N3 C2 N4 110.39(16) . .
N4 C3 C4 112.5(2) . .
C6 C7 C8 120.24(17) . .
C4 C8 C7 120.53(18) 3_445 .
C8 C4 C8 119.2(2) 8 3
C8 C4 C3 120.37(11) 8 .
C8 C4 C3 120.37(11) 3 .
N1 C1 N2 110.55(16) . .
N2 C5 C6 110.83(19) . .
O1 C9 N5 125.0(3) . .
O1 C9 C10 126.3(3) . .
N5 C9 C10 108.7(2) . .
C10 C11 C12 106.7(2) . .
N5 C12 C11 104.8(2) . .
C11 C10 C9 105.4(2) . .
C9 N5 C12 114.5(2) . .
C9 N5 C13 123.4(2) . .
C12 N5 C13 122.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.2987(14) .
Ag1 N3 2.2987(14) 2
Ag1 N1 2.2990(14) .
Ag1 N1 2.2990(14) 2
Cl1 O4 1.423(2) .
Cl1 O2 1.4359(14) 6_565
Cl1 O2 1.4359(14) .
Cl1 O3 1.4409(19) .
N2 C1 1.350(2) 6
N2 C1 1.350(2) .
N2 C5 1.480(3) .
C6 C7 1.386(2) 6
C6 C7 1.386(2) .
C6 C5 1.512(3) .
N4 C2 1.350(2) .
N4 C2 1.350(2) 6_565
N4 C3 1.479(3) .
N3 C2 1.314(2) .
N3 N3 1.390(3) 6_565
N1 C1 1.308(2) .
N1 N1 1.389(3) 6
C3 C4 1.516(3) .
C7 C8 1.390(3) .
C8 C4 1.383(2) 3_445
C4 C8 1.383(2) 8
C4 C8 1.383(2) 3
C9 O1 1.229(3) .
C9 N5 1.337(4) .
C9 C10 1.510(4) .
C11 C10 1.509(4) .
C11 C12 1.512(4) .
C12 N5 1.447(4) .
C13 N5 1.448(4) .
