#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341192.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_4341192
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_moiety         'C20 H12 Ag Co N10 O4, 2(B F4), 2(H2 O)'
_chemical_formula_sum            'C20 H16 Ag B2 Co F8 N10 O6'
_chemical_formula_weight         832.85
_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                   13.708(3)
_cell_length_b                   14.079(2)
_cell_length_c                   13.798(3)
_cell_measurement_reflns_used    3190
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.3725
_cell_measurement_theta_min      2.5465
_cell_volume                     2662.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6792
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.49607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1454
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0371
_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)+(0.0630P)²+9.4579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1314
_reflns_number_total             1454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501876m_si_002.cif
_cod_data_source_block           mgc299
_cod_original_cell_volume        2663.1(10)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4341192
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
Ag1 Ag 0.5000 0.62525(4) 0.2500 0.0235(2) Uani 1 4 d S . .
Co1 Co 1.0000 0.70961(6) 0.2500 0.0159(2) Uani 1 4 d S . .
N1 N 0.6641(3) 0.6481(3) 0.2500 0.0257(9) Uani 1 2 d S . .
N2 N 0.8605(3) 0.6945(3) 0.2500 0.0186(8) Uani 1 2 d S . .
C1 C 0.8306(4) 0.6026(3) 0.2500 0.0195(9) Uani 1 2 d S . .
C4 C 0.7918(4) 0.7613(3) 0.2500 0.0236(10) Uani 1 2 d S . .
H4 H 0.8104 0.8263 0.2500 0.028 Uiso 1 2 calc SR . .
C2 C 0.7329(4) 0.5807(3) 0.2500 0.0231(10) Uani 1 2 d S . .
H2 H 0.7137 0.5159 0.2500 0.028 Uiso 1 2 calc SR . .
C3 C 0.6942(4) 0.7377(4) 0.2500 0.0286(11) Uani 1 2 d S . .
H3 H 0.6470 0.7871 0.2500 0.034 Uiso 1 2 calc SR . .
C5 C 0.9109(4) 0.5300(3) 0.2500 0.0210(10) Uani 1 2 d S . .
O1 O 0.8953(3) 0.4459(3) 0.2500 0.0406(10) Uani 1 2 d S . .
N3 N 1.0000 0.5753(4) 0.2500 0.0210(12) Uani 1 4 d S . .
N4 N 1.0000 0.8437(4) 0.2500 0.0195(11) Uani 1 4 d S . .
C7 C 1.0000 0.8183(3) 0.4174(3) 0.0195(9) Uani 1 2 d S . .
C10 C 1.0000 0.6607(4) 0.4586(3) 0.0246(10) Uani 1 2 d S . .
H10 H 1.0000 0.5954 0.4413 0.029 Uiso 1 2 calc SR . .
C6 C 1.0000 0.8904(4) 0.3379(3) 0.0228(10) Uani 1 2 d S . .
N5 N 1.0000 0.7267(3) 0.3895(3) 0.0194(8) Uani 1 2 d S . .
C9 C 1.0000 0.6863(4) 0.5557(4) 0.0272(11) Uani 1 2 d S . .
H9 H 1.0000 0.6375 0.6033 0.033 Uiso 1 2 calc SR . .
C8 C 1.0000 0.8417(4) 0.5144(4) 0.0282(11) Uani 1 2 d S . .
H8 H 1.0000 0.9069 0.5323 0.034 Uiso 1 2 calc SR . .
N6 N 1.0000 0.7755(3) 0.5849(3) 0.0283(10) Uani 1 2 d S . .
O2 O 1.0000 0.9746(2) 0.3528(3) 0.0430(11) Uani 1 2 d S . .
B1 B 0.7677(7) 0.5527(7) 0.5116(6) 0.041(2) Uani 0.50 1 d PD A -1
F11 F 0.7847(5) 0.6311(5) 0.4551(4) 0.0587(19) Uani 0.50 1 d PD A -1
F12 F 0.7141(5) 0.5795(4) 0.5934(4) 0.0599(16) Uani 0.50 1 d PD A -1
F13 F 0.8552(4) 0.5123(4) 0.5401(4) 0.0518(13) Uani 0.50 1 d PD A -1
F14 F 0.7141(5) 0.4868(5) 0.4579(4) 0.0706(18) Uani 0.50 1 d PD A -1
O10 O 0.7235(8) 0.8058(9) 0.5379(7) 0.079(3) Uani 0.50 1 d PD B -1
H10X H 0.765(8) 0.835(7) 0.501(10) 0.094 Uiso 0.50 1 d PD C -1
H10Y H 0.744(9) 0.748(3) 0.540(10) 0.094 Uiso 0.50 1 d PD D -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
N1 Ag1 N1 163.7(2) . 3_655
N1 Ag1 O2 96.76(9) . 14_446
N1 Ag1 O2 96.76(9) 3_655 14_446
N1 Ag1 O2 96.76(9) . 5_445
N1 Ag1 O2 96.76(9) 3_655 5_445
O2 Ag1 O2 67.56(16) 14_446 5_445
N4 Co1 N3 180.000(1) . .
N4 Co1 N2 96.36(12) . .
N3 Co1 N2 83.64(12) . .
N4 Co1 N2 96.36(12) . 3_755
N3 Co1 N2 83.64(12) . 3_755
N2 Co1 N2 167.3(2) . 3_755
N4 Co1 N5 82.88(12) . .
N3 Co1 N5 97.12(12) . .
N2 Co1 N5 90.786(19) . .
N2 Co1 N5 90.787(19) 3_755 .
N4 Co1 N5 82.88(12) . 10_556
N3 Co1 N5 97.12(12) . 10_556
N2 Co1 N5 90.786(19) . 10_556
N2 Co1 N5 90.786(19) 3_755 10_556
N5 Co1 N5 165.8(2) . 10_556
C3 N1 C2 117.0(5) . .
C3 N1 Ag1 116.3(3) . .
C2 N1 Ag1 126.7(3) . .
C4 N2 C1 117.4(4) . .
C4 N2 Co1 128.6(3) . .
C1 N2 Co1 113.9(3) . .
N2 C1 C2 120.5(4) . .
N2 C1 C5 115.3(4) . .
C2 C1 C5 124.2(4) . .
N2 C4 C3 121.0(4) . .
N2 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
N1 C2 C1 121.9(4) . .
N1 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
N1 C3 C4 122.1(5) . .
N1 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
O1 C5 N3 127.9(5) . .
O1 C5 C1 122.6(5) . .
N3 C5 C1 109.5(4) . .
C5 N3 C5 124.8(6) . 3_755
C5 N3 Co1 117.6(3) . .
C5 N3 Co1 117.6(3) 3_755 .
C6 N4 C6 123.1(6) 10_556 .
C6 N4 Co1 118.5(3) 10_556 .
C6 N4 Co1 118.5(3) . .
N5 C7 C8 120.5(4) . .
N5 C7 C6 116.2(4) . .
C8 C7 C6 123.4(4) . .
N5 C10 C9 120.7(5) . .
N5 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
O2 C6 N4 128.3(5) . .
O2 C6 C7 122.9(4) . .
N4 C6 C7 108.8(4) . .
C10 N5 C7 117.6(4) . .
C10 N5 Co1 128.6(3) . .
C7 N5 Co1 113.7(3) . .
N6 C9 C10 122.8(4) . .
N6 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
N6 C8 C7 122.3(5) . .
N6 C8 H8 118.9 . .
C7 C8 H8 118.9 . .
C9 N6 C8 116.1(4) . .
C6 O2 Ag1 136.4(3) . 5
F11 B1 F13 110.2(7) . .
F11 B1 F14 108.8(7) . .
F13 B1 F14 109.5(7) . .
F11 B1 F12 109.3(7) . .
F13 B1 F12 109.7(6) . .
F14 B1 F12 109.3(8) . .
H10X O10 H10Y 105(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.272(4) .
Ag1 N1 2.272(4) 3_655
Ag1 O2 2.552(4) 14_446
Ag1 O2 2.552(4) 5_445
Co1 N4 1.888(6) .
Co1 N3 1.891(6) .
Co1 N2 1.924(4) .
Co1 N2 1.924(4) 3_755
Co1 N5 1.940(4) .
Co1 N5 1.940(4) 10_556
N1 C3 1.327(7) .
N1 C2 1.338(7) .
N2 C4 1.331(6) .
N2 C1 1.357(6) .
C1 C2 1.374(7) .
C1 C5 1.503(7) .
C4 C3 1.379(8) .
C4 H4 0.9500 .
C2 H2 0.9500 .
C3 H3 0.9500 .
C5 O1 1.204(6) .
C5 N3 1.378(5) .
N3 C5 1.378(5) 3_755
N4 C6 1.379(5) 10_556
N4 C6 1.379(5) .
C7 N5 1.346(6) .
C7 C8 1.380(7) .
C7 C6 1.495(6) .
C10 N5 1.332(6) .
C10 C9 1.388(7) .
C10 H10 0.9500 .
C6 O2 1.204(6) .
C9 N6 1.318(7) .
C9 H9 0.9500 .
C8 N6 1.347(7) .
C8 H8 0.9500 .
O2 Ag1 2.551(4) 5
B1 F11 1.371(10) .
B1 F13 1.385(9) .
B1 F14 1.396(9) .
B1 F12 1.398(9) .
O10 H10X 0.87(2) .
O10 H10Y 0.87(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O10 H10Y F11 0.87(2) 2.09(8) 2.839(15) 144(12)
O10 H10Y F12 0.87(2) 2.51(6) 3.280(13) 148(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
N1 Ag1 N1 C3 0.0 3_655 .
O2 Ag1 N1 C3 145.95(8) 14_446 .
O2 Ag1 N1 C3 -145.95(8) 5_445 .
N1 Ag1 N1 C2 180.0 3_655 .
O2 Ag1 N1 C2 -34.05(8) 14_446 .
O2 Ag1 N1 C2 34.05(8) 5_445 .
N4 Co1 N2 C4 0.0 . .
N3 Co1 N2 C4 180.0 . .
N2 Co1 N2 C4 180.0 3_755 .
N5 Co1 N2 C4 82.93(12) . .
N5 Co1 N2 C4 -82.93(12) 10_556 .
N4 Co1 N2 C1 180.0 . .
N3 Co1 N2 C1 0.0 . .
N2 Co1 N2 C1 0.0 3_755 .
N5 Co1 N2 C1 -97.07(12) . .
N5 Co1 N2 C1 97.07(12) 10_556 .
C4 N2 C1 C2 0.0 . .
Co1 N2 C1 C2 180.0 . .
C4 N2 C1 C5 180.0 . .
Co1 N2 C1 C5 0.0 . .
C1 N2 C4 C3 0.0 . .
Co1 N2 C4 C3 180.0 . .
C3 N1 C2 C1 0.0 . .
Ag1 N1 C2 C1 180.0 . .
N2 C1 C2 N1 0.0 . .
C5 C1 C2 N1 180.0 . .
C2 N1 C3 C4 0.0 . .
Ag1 N1 C3 C4 180.0 . .
N2 C4 C3 N1 0.0 . .
N2 C1 C5 O1 180.0 . .
C2 C1 C5 O1 0.0 . .
N2 C1 C5 N3 0.0 . .
C2 C1 C5 N3 180.0 . .
O1 C5 N3 C5 0.0 . 3_755
C1 C5 N3 C5 180.0 . 3_755
O1 C5 N3 Co1 180.0 . .
C1 C5 N3 Co1 0.0 . .
N4 Co1 N3 C5 0(100) . .
N2 Co1 N3 C5 0.0 . .
N2 Co1 N3 C5 180.0 3_755 .
N5 Co1 N3 C5 90.0 . .
N5 Co1 N3 C5 -90.0 10_556 .
N4 Co1 N3 C5 180(100) . 3_755
N2 Co1 N3 C5 180.0 . 3_755
N2 Co1 N3 C5 0.0 3_755 3_755
N5 Co1 N3 C5 -90.0 . 3_755
N5 Co1 N3 C5 90.0 10_556 3_755
N3 Co1 N4 C6 -90(100) . 10_556
N2 Co1 N4 C6 -90.000(1) . 10_556
N2 Co1 N4 C6 90.000(1) 3_755 10_556
N5 Co1 N4 C6 180.000(1) . 10_556
N5 Co1 N4 C6 0.000(1) 10_556 10_556
N3 Co1 N4 C6 90(100) . .
N2 Co1 N4 C6 90.000(1) . .
N2 Co1 N4 C6 -90.000(1) 3_755 .
N5 Co1 N4 C6 0.000(1) . .
N5 Co1 N4 C6 180.000(1) 10_556 .
C6 N4 C6 O2 0.000(2) 10_556 .
Co1 N4 C6 O2 180.000(2) . .
C6 N4 C6 C7 180.000(1) 10_556 .
Co1 N4 C6 C7 0.000(2) . .
N5 C7 C6 O2 180.000(2) . .
C8 C7 C6 O2 0.000(2) . .
N5 C7 C6 N4 0.000(2) . .
C8 C7 C6 N4 180.000(2) . .
C9 C10 N5 C7 0.000(2) . .
C9 C10 N5 Co1 180.000(1) . .
C8 C7 N5 C10 0.000(2) . .
C6 C7 N5 C10 180.000(2) . .
C8 C7 N5 Co1 180.000(1) . .
C6 C7 N5 Co1 0.000(1) . .
N4 Co1 N5 C10 180.000(2) . .
N3 Co1 N5 C10 0.000(2) . .
N2 Co1 N5 C10 83.69(11) . .
N2 Co1 N5 C10 -83.69(11) 3_755 .
N5 Co1 N5 C10 180.000(3) 10_556 .
N4 Co1 N5 C7 0.000(1) . .
N3 Co1 N5 C7 180.000(1) . .
N2 Co1 N5 C7 -96.31(11) . .
N2 Co1 N5 C7 96.31(11) 3_755 .
N5 Co1 N5 C7 0.000(3) 10_556 .
N5 C10 C9 N6 0.000(2) . .
N5 C7 C8 N6 0.000(2) . .
C6 C7 C8 N6 180.000(2) . .
C10 C9 N6 C8 0.000(2) . .
C7 C8 N6 C9 0.000(2) . .
N4 C6 O2 Ag1 0.000(2) . 5
C7 C6 O2 Ag1 180.000(1) . 5
