#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341194.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_4341194
loop_
_publ_author_name
'Cowan, Matthew G.'
'Miller, Reece G.'
'Southon, Peter D.'
'Price, Jason R.'
'Yazaydin, Ozgur'
'Lane, Joseph R.'
'Kepert, Cameron J.'
'Brooker, Sally'
_publ_section_title
;
 Selective Gas Adsorption in a Pair of Robust Isostructural MOFs Differing
 in Framework Charge and Anion Loading
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141002075607002
_journal_paper_doi               10.1021/ic501876m
_journal_year                    2014
_chemical_formula_sum            'C20 H12 Ag B2 Co F8 N10 O4'
_chemical_formula_weight         796.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7009(6)
_cell_length_b                   14.0524(5)
_cell_length_c                   13.9539(6)
_cell_measurement_temperature    373(2)
_cell_volume                     2686.55(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14728
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.453
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1060P)²+2.1350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                1887
_reflns_number_total             2174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501876m_si_002.cif
_cod_data_source_block           jp03_375k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4341194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-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 0.5000 0.37355(3) 0.7500 0.05292(19) Uani 1 4 d S
Co1 Co 0.0000 0.28892(3) 0.7500 0.03186(18) Uani 1 4 d S
N1 N 0.1398(2) 0.30443(18) 0.7500 0.0395(6) Uani 1 2 d S
C1 C 0.2080(3) 0.2362(2) 0.7500 0.0563(10) Uani 1 2 d S
H1 H 0.1894 0.1726 0.7500 0.068 Uiso 1 2 calc SR
C2 C 0.3055(3) 0.2598(3) 0.7500 0.0646(12) Uani 1 2 d S
H2 H 0.3519 0.2115 0.7500 0.078 Uiso 1 2 calc SR
N2 N 0.3354(3) 0.3501(3) 0.7500 0.0555(8) Uani 1 2 d S
C3 C 0.2676(3) 0.4179(2) 0.7500 0.0497(9) Uani 1 2 d S
H3 H 0.2866 0.4815 0.7500 0.060 Uiso 1 2 calc SR
C4 C 0.1688(3) 0.3955(2) 0.7500 0.0410(7) Uani 1 2 d S
C5 C 0.0887(3) 0.4691(2) 0.7500 0.0455(7) Uani 1 2 d S
O1 O 0.1042(3) 0.5534(2) 0.7500 0.0889(15) Uani 1 2 d S
N3 N 0.0000 0.4245(2) 0.7500 0.0375(8) Uani 1 4 d S
N11 N 0.0000 0.27203(17) 0.6111(2) 0.0392(5) Uani 1 2 d S
C11 C 0.0000 0.3380(3) 0.5422(3) 0.0579(10) Uani 1 2 d S
H11 H 0.0000 0.4023 0.5581 0.070 Uiso 1 2 calc SR
C12 C 0.0000 0.3100(4) 0.4466(3) 0.0708(13) Uani 1 2 d S
H12 H 0.0000 0.3571 0.3998 0.085 Uiso 1 2 calc SR
N12 N 0.0000 0.2211(3) 0.4192(3) 0.0702(11) Uani 1 2 d S
C13 C 0.0000 0.1553(3) 0.4878(3) 0.0652(12) Uani 1 2 d S
H13 H 0.0000 0.0913 0.4708 0.078 Uiso 1 2 calc SR
C14 C 0.0000 0.1797(2) 0.5837(2) 0.0444(7) Uani 1 2 d S
C15 C 0.0000 0.1081(2) 0.6634(3) 0.0465(8) Uani 1 2 d S
O11 O 0.0000 0.02336(18) 0.6487(3) 0.0941(17) Uani 1 2 d S
N13 N 0.0000 0.1536(2) 0.7500 0.0370(7) Uani 1 4 d S
B1 B 0.2363(14) 0.5408(11) 0.9828(14) 0.115(4) Uiso 0.50 1 d P
F11 F 0.2752(14) 0.5765(8) 0.9066(11) 0.198(5) Uiso 0.50 1 d P
F12 F 0.1457(9) 0.5045(11) 0.9585(8) 0.181(4) Uiso 0.50 1 d P
F13 F 0.2172(16) 0.6155(11) 1.0400(13) 0.214(6) Uiso 0.50 1 d P
F14 F 0.2956(12) 0.5165(14) 1.0448(11) 0.219(6) Uiso 0.50 1 d P
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N2 Ag1 N2 163.37(18) 3_656 .
N2 Ag1 O11 96.90(8) 3_656 5
N2 Ag1 O11 96.90(8) . 5
N2 Ag1 O11 96.90(8) 3_656 14_557
N2 Ag1 O11 96.90(8) . 14_557
O11 Ag1 O11 67.75(14) 5 14_557
N13 Co1 N3 180.000(1) . .
N13 Co1 N1 96.49(8) . 3_556
N3 Co1 N1 83.51(8) . 3_556
N13 Co1 N1 96.49(8) . .
N3 Co1 N1 83.51(8) . .
N1 Co1 N1 167.02(16) 3_556 .
N13 Co1 N11 83.02(7) . 10_557
N3 Co1 N11 96.98(7) . 10_557
N1 Co1 N11 90.787(12) 3_556 10_557
N1 Co1 N11 90.788(12) . 10_557
N13 Co1 N11 83.02(7) . .
N3 Co1 N11 96.98(7) . .
N1 Co1 N11 90.788(13) 3_556 .
N1 Co1 N11 90.787(12) . .
N11 Co1 N11 166.03(14) 10_557 .
C1 N1 C4 118.5(3) . .
C1 N1 Co1 127.8(2) . .
C4 N1 Co1 113.7(2) . .
N1 C1 C2 120.3(3) . .
N2 C2 C1 121.8(4) . .
C3 N2 C2 117.9(4) . .
C3 N2 Ag1 125.9(3) . .
C2 N2 Ag1 116.2(3) . .
N2 C3 C4 121.2(3) . .
N1 C4 C3 120.3(3) . .
N1 C4 C5 116.0(3) . .
C3 C4 C5 123.6(3) . .
O1 C5 N3 127.4(4) . .
O1 C5 C4 123.1(4) . .
N3 C5 C4 109.5(3) . .
C5 N3 C5 125.5(4) 3_556 .
C5 N3 Co1 117.25(18) 3_556 .
C5 N3 Co1 117.25(17) . .
C11 N11 C14 117.5(3) . .
C11 N11 Co1 129.1(2) . .
C14 N11 Co1 113.4(2) . .
N11 C11 C12 119.6(4) . .
N12 C12 C11 123.5(4) . .
C12 N12 C13 116.9(4) . .
N12 C13 C14 121.7(4) . .
N11 C14 C13 120.8(3) . .
N11 C14 C15 115.7(3) . .
C13 C14 C15 123.5(3) . .
O11 C15 N13 127.7(4) . .
O11 C15 C14 122.3(3) . .
N13 C15 C14 110.0(3) . .
C15 O11 Ag1 136.3(3) . 5_445
C15 N13 C15 124.2(4) 10_557 .
C15 N13 Co1 117.92(18) 10_557 .
C15 N13 Co1 117.92(18) . .
F14 B1 F14 66.2(17) 4_567 .
F14 B1 B1 60.6(13) 4_567 4_567
F14 B1 B1 58.3(14) . 4_567
F14 B1 F11 73.6(14) 4_567 .
F14 B1 F11 114.4(19) . .
B1 B1 F11 133(2) 4_567 .
F14 B1 F13 147.3(19) 4_567 .
F14 B1 F13 85.9(18) . .
B1 B1 F13 119(2) 4_567 .
F11 B1 F13 105.4(14) . .
F14 B1 F12 106.3(15) 4_567 .
F14 B1 F12 131.3(18) . .
B1 B1 F12 75.8(11) 4_567 .
F11 B1 F12 108.2(17) . .
F13 B1 F12 105.0(16) . .
F14 B1 F12 114.6(16) 4_567 4_567
F14 B1 F12 92.4(13) . 4_567
B1 B1 F12 56.1(10) 4_567 4_567
F11 B1 F12 152.5(18) . 4_567
F13 B1 F12 81.8(14) . 4_567
F12 B1 F12 44.8(10) . 4_567
B1 F11 F14 50.6(10) . 4_567
F12 F12 B1 78.3(10) 4_567 .
F12 F12 B1 56.9(9) 4_567 4_567
B1 F12 B1 48.2(14) . 4_567
B1 F13 F14 44.5(9) . .
B1 F14 B1 61.1(17) 4_567 .
B1 F14 F14 57.9(13) 4_567 4_567
B1 F14 F14 55.9(13) . 4_567
B1 F14 F11 55.8(13) 4_567 4_567
B1 F14 F11 115.8(18) . 4_567
F14 F14 F11 97(2) 4_567 4_567
B1 F14 F13 95.9(15) 4_567 .
B1 F14 F13 49.7(13) . .
F14 F14 F13 103.8(17) 4_567 .
F11 F14 F13 126.4(14) 4_567 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.280(4) 3_656
Ag1 N2 2.280(4) .
Ag1 O11 2.536(3) 5
Ag1 O11 2.536(3) 14_557
Co1 N13 1.901(3) .
Co1 N3 1.906(3) .
Co1 N1 1.927(3) 3_556
Co1 N1 1.927(3) .
Co1 N11 1.952(3) 10_557
Co1 N11 1.952(3) .
N1 C1 1.339(4) .
N1 C4 1.340(4) .
C1 C2 1.377(6) .
C2 N2 1.332(5) .
N2 C3 1.331(5) .
C3 C4 1.390(5) .
C4 C5 1.507(5) .
C5 O1 1.204(4) .
C5 N3 1.367(4) .
N3 C5 1.367(4) 3_556
N11 C11 1.336(4) .
N11 C14 1.353(4) .
C11 C12 1.390(6) .
C12 N12 1.307(7) .
N12 C13 1.331(6) .
C13 C14 1.381(5) .
C14 C15 1.500(5) .
C15 O11 1.208(4) .
C15 N13 1.367(4) .
O11 Ag1 2.536(3) 5_445
N13 C15 1.367(4) 10_557
B1 F14 1.21(2) 4_567
B1 F14 1.24(2) .
B1 B1 1.24(3) 4_567
B1 F11 1.29(2) .
B1 F13 1.34(2) .
B1 F12 1.38(2) .
B1 F12 1.617(19) 4_567
F11 F14 1.50(2) 4_567
F12 F12 1.16(2) 4_567
F12 B1 1.617(19) 4_567
F13 F14 1.76(2) .
F14 B1 1.21(2) 4_567
F14 F14 1.33(3) 4_567
F14 F11 1.50(2) 4_567
