#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341191.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_4341191
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                   13.6516(2)
_cell_length_b                   13.98500(10)
_cell_length_c                   13.75720(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2626.49(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0096
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66832
_diffrn_reflns_theta_full        32.79
_diffrn_reflns_theta_max         32.79
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.486
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_refine_diff_density_max         2.691
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2558
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0526
_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)+(0.0611P)²+11.1237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                2239
_reflns_number_total             2558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501876m_si_002.cif
_cod_data_source_block           cjk11jp02
_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               4341191
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.29076(4) 0.7500 0.02201(15) Uani 1 4 d S . .
Ag1 Ag 0.5000 -0.12501(3) 0.7500 0.03277(13) Uani 1 4 d S . .
N1 N 0.3601(3) 0.30607(18) 0.7500 0.0264(6) Uani 1 2 d S . .
C1 C 0.2918(3) 0.2379(2) 0.7500 0.0338(8) Uani 1 2 d S . .
H1 H 0.3106 0.1725 0.7500 0.041 Uiso 1 2 calc SR . .
C2 C 0.1939(4) 0.2622(3) 0.7500 0.0376(8) Uani 1 2 d S . .
H2 H 0.1463 0.2126 0.7500 0.045 Uiso 1 2 calc SR . .
N2 N 0.1637(3) 0.3525(2) 0.7500 0.0335(7) Uani 1 2 d S . .
C3 C 0.2321(3) 0.4206(2) 0.7500 0.0306(7) Uani 1 2 d S . .
H3 H 0.2128 0.4858 0.7500 0.037 Uiso 1 2 calc SR . .
C4 C 0.3310(3) 0.3977(2) 0.7500 0.0261(6) Uani 1 2 d S . .
C5 C 0.4111(3) 0.4714(2) 0.7500 0.0293(7) Uani 1 2 d S . .
O1 O 0.3952(3) 0.5563(2) 0.7500 0.0524(10) Uani 1 2 d S . .
N3 N 0.5000 0.4264(3) 0.7500 0.0240(7) Uani 1 4 d S . .
N10 N 0.5000 0.27432(18) 0.61018(19) 0.0252(6) Uani 1 2 d S . .
C11 C 0.5000 0.3405(2) 0.5409(3) 0.0336(8) Uani 1 2 d S . .
H10 H 0.5000 0.4063 0.5581 0.040 Uiso 1 2 calc SR . .
C12 C 0.5000 0.3140(3) 0.4433(3) 0.0380(9) Uani 1 2 d S . .
H11 H 0.5000 0.3627 0.3951 0.046 Uiso 1 2 calc SR . .
N11 N 0.5000 0.2234(3) 0.4151(2) 0.0392(8) Uani 1 2 d S . .
C13 C 0.5000 0.1574(3) 0.4853(3) 0.0392(10) Uani 1 2 d S . .
H12 H 0.5000 0.0916 0.4679 0.047 Uiso 1 2 calc SR . .
C14 C 0.5000 0.1820(2) 0.5823(2) 0.0288(7) Uani 1 2 d S . .
C15 C 0.5000 0.1100(2) 0.6619(3) 0.0316(8) Uani 1 2 d S . .
O11 O 0.5000 0.02503(19) 0.6469(2) 0.0670(15) Uani 1 2 d S . .
N13 N 0.5000 0.1557(2) 0.7500 0.0251(8) Uani 1 4 d S . .
B1 B 0.7355(7) 0.5564(7) 0.5113(6) 0.065(3) Uani 0.50 1 d PD A -1
F11 F 0.7873(6) 0.5805(4) 0.5946(4) 0.0817(19) Uani 0.50 1 d PD A -1
F12 F 0.7166(5) 0.6410(6) 0.4588(4) 0.100(3) Uani 0.50 1 d PD A -1
F13 F 0.6486(5) 0.5109(5) 0.5410(5) 0.0790(17) Uani 0.50 1 d PD A -1
F14 F 0.7905(6) 0.4908(6) 0.4568(5) 0.103(2) Uani 0.50 1 d PD A -1
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
N13 Co1 N3 180.000(1) . .
N13 Co1 N1 96.40(8) . .
N3 Co1 N1 83.60(8) . .
N13 Co1 N1 96.40(8) . 3_656
N3 Co1 N1 83.60(8) . 3_656
N1 Co1 N1 167.21(16) . 3_656
N13 Co1 N10 83.19(8) . 10_557
N3 Co1 N10 96.81(8) . 10_557
N1 Co1 N10 90.758(13) . 10_557
N1 Co1 N10 90.755(13) 3_656 10_557
N13 Co1 N10 83.18(8) . .
N3 Co1 N10 96.82(8) . .
N1 Co1 N10 90.758(13) . .
N1 Co1 N10 90.759(13) 3_656 .
N10 Co1 N10 166.37(16) 10_557 .
N2 Ag1 N2 163.99(16) 7_546 5_545
N2 Ag1 O11 96.62(7) 7_546 .
N2 Ag1 O11 96.62(7) 5_545 .
N2 Ag1 O11 96.62(7) 7_546 10_557
N2 Ag1 O11 96.62(7) 5_545 10_557
O11 Ag1 O11 68.13(14) . 10_557
C1 N1 C4 118.4(4) . .
C1 N1 Co1 128.0(3) . .
C4 N1 Co1 113.6(3) . .
N1 C1 C2 120.1(3) . .
N1 C1 H1 119.9 . .
C2 C1 H1 119.9 . .
N2 C2 C1 122.3(4) . .
N2 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
C2 N2 C3 117.5(4) . .
C2 N2 Ag1 116.0(3) . 5_455
C3 N2 Ag1 126.4(3) . 5_455
N2 C3 C4 121.1(3) . .
N2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
N1 C4 C3 120.5(3) . .
N1 C4 C5 116.1(3) . .
C3 C4 C5 123.4(3) . .
O1 C5 N3 127.8(4) . .
O1 C5 C4 122.9(4) . .
N3 C5 C4 109.3(3) . .
C5 N3 C5 125.2(4) . 3_656
C5 N3 Co1 117.4(2) . .
C5 N3 Co1 117.39(19) 3_656 .
C11 N10 C14 117.6(3) . .
C11 N10 Co1 129.0(2) . .
C14 N10 Co1 113.4(2) . .
N10 C11 C12 120.3(3) . .
N10 C11 H10 119.8 . .
C12 C11 H10 119.8 . .
N11 C12 C11 122.5(3) . .
N11 C12 H11 118.8 . .
C11 C12 H11 118.8 . .
C12 N11 C13 116.7(3) . .
N11 C13 C14 121.8(3) . .
N11 C13 H12 119.1 . .
C14 C13 H12 119.1 . .
N10 C14 C13 121.1(3) . .
N10 C14 C15 116.1(3) . .
C13 C14 C15 122.9(3) . .
O11 C15 N13 127.7(3) . .
O11 C15 C14 122.8(3) . .
N13 C15 C14 109.6(3) . .
C15 O11 Ag1 136.1(3) . .
C15 N13 C15 124.4(4) . 10_557
C15 N13 Co1 117.82(19) . .
C15 N13 Co1 117.82(19) 10_557 .
F11 B1 F14 109.1(8) . .
F11 B1 F13 107.5(6) . .
F14 B1 F13 108.1(8) . .
F11 B1 F12 108.2(7) . .
F14 B1 F12 111.9(7) . .
F13 B1 F12 112.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N13 1.888(3) .
Co1 N3 1.898(4) .
Co1 N1 1.922(4) .
Co1 N1 1.922(4) 3_656
Co1 N10 1.937(3) 10_557
Co1 N10 1.937(3) .
Ag1 N2 2.257(4) 7_546
Ag1 N2 2.257(4) 5_545
Ag1 O11 2.533(3) .
Ag1 O11 2.533(3) 10_557
N1 C1 1.334(5) .
N1 C4 1.342(4) .
C1 C2 1.379(6) .
C1 H1 0.9500 .
C2 N2 1.329(5) .
C2 H2 0.9500 .
N2 C3 1.333(5) .
N2 Ag1 2.257(4) 5_455
C3 C4 1.388(6) .
C3 H3 0.9500 .
C4 C5 1.502(5) .
C5 O1 1.207(4) .
C5 N3 1.366(4) .
N3 C5 1.366(4) 3_656
N10 C11 1.328(4) .
N10 C14 1.346(4) .
C11 C12 1.394(5) .
C11 H10 0.9500 .
C12 N11 1.325(5) .
C12 H11 0.9500 .
N11 C13 1.336(5) .
C13 C14 1.378(5) .
C13 H12 0.9500 .
C14 C15 1.488(5) .
C15 O11 1.206(4) .
C15 N13 1.371(4) .
N13 C15 1.371(4) 10_557
B1 F11 1.388(9) .
B1 F14 1.403(10) .
B1 F13 1.407(10) .
B1 F12 1.410(10) .
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
N13 Co1 N1 C1 0.0 . .
N3 Co1 N1 C1 180.0 . .
N1 Co1 N1 C1 -179.994(2) 3_656 .
N10 Co1 N1 C1 -83.23(8) 10_557 .
N10 Co1 N1 C1 83.23(8) . .
N13 Co1 N1 C4 180.0 . .
N3 Co1 N1 C4 0.0 . .
N1 Co1 N1 C4 0.006(2) 3_656 .
N10 Co1 N1 C4 96.77(8) 10_557 .
N10 Co1 N1 C4 -96.77(8) . .
C4 N1 C1 C2 0.0 . .
Co1 N1 C1 C2 180.0 . .
N1 C1 C2 N2 0.0 . .
C1 C2 N2 C3 0.0 . .
C1 C2 N2 Ag1 180.0 . 5_455
C2 N2 C3 C4 0.0 . .
Ag1 N2 C3 C4 180.0 5_455 .
C1 N1 C4 C3 0.0 . .
Co1 N1 C4 C3 180.0 . .
C1 N1 C4 C5 180.0 . .
Co1 N1 C4 C5 0.0 . .
N2 C3 C4 N1 0.0 . .
N2 C3 C4 C5 180.0 . .
N1 C4 C5 O1 180.0 . .
C3 C4 C5 O1 0.0 . .
N1 C4 C5 N3 0.0 . .
C3 C4 C5 N3 180.0 . .
O1 C5 N3 C5 0.0 . 3_656
C4 C5 N3 C5 180.0 . 3_656
O1 C5 N3 Co1 180.0 . .
C4 C5 N3 Co1 0.0 . .
N13 Co1 N3 C5 180(29) . .
N1 Co1 N3 C5 0.0 . .
N1 Co1 N3 C5 180.0 3_656 .
N10 Co1 N3 C5 -90.0 10_557 .
N10 Co1 N3 C5 90.0 . .
N13 Co1 N3 C5 0(29) . 3_656
N1 Co1 N3 C5 180.0 . 3_656
N1 Co1 N3 C5 0.0 3_656 3_656
N10 Co1 N3 C5 90.0 10_557 3_656
N10 Co1 N3 C5 -90.0 . 3_656
N13 Co1 N10 C11 180.0 . .
N3 Co1 N10 C11 0.0 . .
N1 Co1 N10 C11 83.65(8) . .
N1 Co1 N10 C11 -83.65(8) 3_656 .
N10 Co1 N10 C11 180.003(1) 10_557 .
N13 Co1 N10 C14 0.0 . .
N3 Co1 N10 C14 180.0 . .
N1 Co1 N10 C14 -96.35(8) . .
N1 Co1 N10 C14 96.35(8) 3_656 .
N10 Co1 N10 C14 0.003(2) 10_557 .
C14 N10 C11 C12 0.000(1) . .
Co1 N10 C11 C12 180.0 . .
N10 C11 C12 N11 0.000(1) . .
C11 C12 N11 C13 0.000(1) . .
C12 N11 C13 C14 0.0 . .
C11 N10 C14 C13 0.0 . .
Co1 N10 C14 C13 180.0 . .
C11 N10 C14 C15 180.0 . .
Co1 N10 C14 C15 0.0 . .
N11 C13 C14 N10 0.0 . .
N11 C13 C14 C15 180.0 . .
N10 C14 C15 O11 180.0 . .
C13 C14 C15 O11 0.000(1) . .
N10 C14 C15 N13 0.0 . .
C13 C14 C15 N13 180.0 . .
N13 C15 O11 Ag1 0.000(1) . .
C14 C15 O11 Ag1 180.0 . .
N2 Ag1 O11 C15 94.50(5) 7_546 .
N2 Ag1 O11 C15 -94.50(5) 5_545 .
O11 Ag1 O11 C15 0.0 10_557 .
O11 C15 N13 C15 0.001(2) . 10_557
C14 C15 N13 C15 180.0 . 10_557
O11 C15 N13 Co1 180.0 . .
C14 C15 N13 Co1 0.0 . .
N3 Co1 N13 C15 -90(29) . .
N1 Co1 N13 C15 90.0 . .
N1 Co1 N13 C15 -90.0 3_656 .
N10 Co1 N13 C15 180.0 10_557 .
N10 Co1 N13 C15 0.0 . .
N3 Co1 N13 C15 90(29) . 10_557
N1 Co1 N13 C15 -90.0 . 10_557
N1 Co1 N13 C15 90.0 3_656 10_557
N10 Co1 N13 C15 0.0 10_557 10_557
N10 Co1 N13 C15 180.0 . 10_557
