#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341190.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_4341190
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            'C40 H24 Ag2 B4 Co2 F16 N20 O8'
_chemical_formula_weight         1593.63
_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            2
_cell_length_a                   13.7068(5)
_cell_length_b                   14.0495(5)
_cell_length_c                   13.9218(5)
_cell_measurement_temperature    300(2)
_cell_volume                     2680.97(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0168
_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            14665
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.456
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0396
_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)+(0.0857P)²+2.7609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                1952
_reflns_number_total             2173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501876m_si_002.cif
_cod_data_source_block           sab11jp03
_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               4341190
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 0.62671(3) 0.2500 0.04556(16) Uani 1 4 d S
Co1 Co 1.0000 0.71091(3) 0.2500 0.02726(16) Uani 1 4 d S
N1 N 0.8603(2) 0.69550(17) 0.2500 0.0335(5) Uani 1 2 d S
C1 C 0.7916(3) 0.7636(2) 0.2500 0.0485(8) Uani 1 2 d S
H1 H 0.8099 0.8273 0.2500 0.058 Uiso 1 2 calc SR
C2 C 0.6941(3) 0.7399(3) 0.2500 0.0554(10) Uani 1 2 d S
H2 H 0.6478 0.7882 0.2500 0.066 Uiso 1 2 calc SR
N2 N 0.6643(3) 0.6497(2) 0.2500 0.0482(7) Uani 1 2 d S
C3 C 0.7322(3) 0.5818(2) 0.2500 0.0430(8) Uani 1 2 d S
H3 H 0.7131 0.5183 0.2500 0.052 Uiso 1 2 calc SR
C4 C 0.8310(2) 0.6042(2) 0.2500 0.0354(6) Uani 1 2 d S
C5 C 0.9114(3) 0.5306(2) 0.2500 0.0392(7) Uani 1 2 d S
O1 O 0.8959(3) 0.4458(2) 0.2500 0.0771(13) Uani 1 2 d S
N3 N 1.0000 0.5751(2) 0.2500 0.0316(7) Uani 1 4 d S
N11 N 1.0000 0.72748(16) 0.11102(18) 0.0332(5) Uani 1 2 d S
C11 C 1.0000 0.6611(3) 0.0422(3) 0.0484(9) Uani 1 2 d S
H11 H 1.0000 0.5968 0.0584 0.058 Uiso 1 2 calc SR
C12 C 1.0000 0.6887(3) -0.0537(3) 0.0597(11) Uani 1 2 d S
H12 H 1.0000 0.6414 -0.1005 0.072 Uiso 1 2 calc SR
N12 N 1.0000 0.7784(3) -0.0821(2) 0.0592(10) Uani 1 2 d S
C13 C 1.0000 0.8439(3) -0.0126(3) 0.0564(11) Uani 1 2 d S
H13 H 1.0000 0.9080 -0.0295 0.068 Uiso 1 2 calc SR
C14 C 1.0000 0.8197(2) 0.0835(2) 0.0382(7) Uani 1 2 d S
C15 C 1.0000 0.8919(2) 0.1628(2) 0.0404(7) Uani 1 2 d S
O11 O 1.0000 0.97665(17) 0.1484(2) 0.0854(16) Uani 1 2 d S
N13 N 1.0000 0.8462(2) 0.2500 0.0317(7) Uani 1 4 d S
B1 B 0.7651(13) 0.453(2) 0.0103(15) 0.131(8) Uani 0.50 1 d P
F11 F 0.8514(6) 0.4972(11) 0.0417(8) 0.155(4) Uani 0.50 1 d P
F12 F 0.7211(11) 0.4262(10) 0.0935(8) 0.172(5) Uani 0.50 1 d P
F13 F 0.7800(13) 0.3824(13) -0.0429(9) 0.221(8) Uani 0.50 1 d P
F14 F 0.7069(13) 0.504(2) -0.0402(12) 0.237(10) Uani 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 163.70(17) . 3_655
N2 Ag1 O11 96.76(7) . 14_446
N2 Ag1 O11 96.76(7) 3_655 14_446
N2 Ag1 O11 96.76(7) . 5_445
N2 Ag1 O11 96.76(7) 3_655 5_445
O11 Ag1 O11 67.74(13) 14_446 5_445
N13 Co1 N3 180.000(1) . .
N13 Co1 N1 96.45(7) . 3_755
N3 Co1 N1 83.55(7) . 3_755
N13 Co1 N1 96.45(7) . .
N3 Co1 N1 83.55(7) . .
N1 Co1 N1 167.09(15) 3_755 .
N13 Co1 N11 83.14(7) . .
N3 Co1 N11 96.86(7) . .
N1 Co1 N11 90.769(12) 3_755 .
N1 Co1 N11 90.769(12) . .
N13 Co1 N11 83.14(7) . 10_556
N3 Co1 N11 96.86(7) . 10_556
N1 Co1 N11 90.770(12) 3_755 10_556
N1 Co1 N11 90.769(12) . 10_556
N11 Co1 N11 166.28(14) . 10_556
C1 N1 C4 118.0(3) . .
C1 N1 Co1 128.1(2) . .
C4 N1 Co1 113.8(2) . .
N1 C1 C2 120.5(3) . .
N2 C2 C1 121.9(3) . .
C2 N2 C3 117.8(4) . .
C2 N2 Ag1 116.1(3) . .
C3 N2 Ag1 126.2(3) . .
N2 C3 C4 121.2(3) . .
N1 C4 C3 120.5(3) . .
N1 C4 C5 115.8(3) . .
C3 C4 C5 123.7(3) . .
O1 C5 N3 127.3(3) . .
O1 C5 C4 123.1(3) . .
N3 C5 C4 109.6(2) . .
C5 N3 C5 125.6(3) . 3_755
C5 N3 Co1 117.20(17) . .
C5 N3 Co1 117.20(17) 3_755 .
C11 N11 C14 117.8(3) . .
C11 N11 Co1 128.9(2) . .
C14 N11 Co1 113.3(2) . .
N11 C11 C12 119.5(3) . .
N12 C12 C11 123.6(3) . .
C12 N12 C13 116.1(3) . .
N12 C13 C14 122.2(3) . .
N11 C14 C13 120.8(3) . .
N11 C14 C15 116.1(3) . .
C13 C14 C15 123.2(3) . .
O11 C15 N13 127.5(3) . .
O11 C15 C14 123.0(3) . .
N13 C15 C14 109.6(2) . .
C15 O11 Ag1 136.5(3) . 5
C15 N13 C15 124.2(3) 10_556 .
C15 N13 Co1 117.89(17) 10_556 .
C15 N13 Co1 117.89(17) . .
F14 B1 F13 142(2) 4_565 .
F14 B1 F14 56(2) 4_565 .
F13 B1 F14 102(2) . .
F14 B1 B1 62(2) 4_565 4_565
F13 B1 B1 130(3) . 4_565
F14 B1 B1 48.7(14) . 4_565
F14 B1 F12 60.2(15) 4_565 .
F13 B1 F12 111(2) . .
F14 B1 F12 110.2(18) . .
B1 B1 F12 117(3) 4_565 .
F14 B1 F11 104(3) 4_565 .
F13 B1 F11 113.3(17) . .
F14 B1 F11 117(3) . .
B1 B1 F11 68.5(16) 4_565 .
F12 B1 F11 103.3(15) . .
F14 B1 F11 119(3) 4_565 4_565
F13 B1 F11 87.5(15) . 4_565
F14 B1 F11 88.2(15) . 4_565
B1 B1 F11 57.4(12) 4_565 4_565
F12 B1 F11 149.2(19) . 4_565
F11 B1 F11 45.9(11) . 4_565
F11 F11 B1 73.7(10) 4_565 .
F11 F11 B1 60.3(11) 4_565 4_565
B1 F11 B1 54(2) . 4_565
F14 F12 B1 49.1(16) 4_565 .
B1 F14 F14 71(2) 4_565 4_565
B1 F14 F12 71(2) 4_565 4_565
F14 F14 F12 131(4) 4_565 4_565
B1 F14 B1 69(3) 4_565 .
F14 F14 B1 53.4(16) 4_565 .
F12 F14 B1 132(2) 4_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.275(3) .
Ag1 N2 2.275(3) 3_655
Ag1 O11 2.539(3) 14_446
Ag1 O11 2.539(3) 5_445
Co1 N13 1.900(3) .
Co1 N3 1.909(3) .
Co1 N1 1.927(3) 3_755
Co1 N1 1.927(3) .
Co1 N11 1.949(2) .
Co1 N11 1.949(2) 10_556
N1 C1 1.343(4) .
N1 C4 1.344(4) .
C1 C2 1.376(6) .
C2 N2 1.332(5) .
N2 C3 1.332(5) .
C3 C4 1.391(5) .
C4 C5 1.510(5) .
C5 O1 1.210(4) .
C5 N3 1.366(4) .
N3 C5 1.366(4) 3_755
N11 C11 1.337(4) .
N11 C14 1.351(3) .
C11 C12 1.391(5) .
C12 N12 1.321(6) .
N12 C13 1.336(5) .
C13 C14 1.380(5) .
C14 C15 1.499(4) .
C15 O11 1.208(4) .
C15 N13 1.373(3) .
O11 Ag1 2.539(3) 5
N13 C15 1.373(3) 10_556
B1 F14 1.09(3) 4_565
B1 F13 1.25(3) .
B1 F14 1.28(2) .
B1 B1 1.35(6) 4_565
B1 F12 1.36(2) .
B1 F11 1.41(2) .
B1 F11 1.55(2) 4_565
F11 F11 1.16(2) 4_565
F11 B1 1.55(2) 4_565
F12 F14 1.25(2) 4_565
F14 B1 1.09(3) 4_565
F14 F14 1.12(3) 4_565
F14 F12 1.25(2) 4_565
