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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341193.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_4341193
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            'C21.5 H15 Ag B F4 N10 Ni O4.5'
_chemical_formula_weight         738.83
_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                   14.0140(14)
_cell_length_b                   14.4385(14)
_cell_length_c                   13.6760(14)
_cell_measurement_reflns_used    762
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      20.794
_cell_measurement_theta_min      2.514
_cell_volume                     2767.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0927
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9029
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.7581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1547
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0526
_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)+(0.0752P)²+16.3296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                1049
_reflns_number_total             1547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501876m_si_002.cif
_cod_data_source_block           mgc646a
_cod_original_sg_symbol_H-M      Cmcm
_cod_original_formula_sum        'C21.50 H15 Ag B F4 N10 Ni O4.50'
_cod_database_code               4341193
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_group
Ag1 Ag 0.5000 0.10454(6) 0.2500 0.0205(3) Uani 1 4 d S .
Ni1 Ni 0.0000 0.19833(10) 0.2500 0.0160(4) Uani 1 4 d S .
N1 N 0.0000 0.2255(5) 0.0986(5) 0.0214(16) Uani 1 2 d S .
C1 C 0.0000 0.1677(6) 0.0223(7) 0.032(2) Uani 1 2 d S .
H1 H 0.0000 0.1028 0.0340 0.038 Uiso 1 2 calc SR .
C2 C 0.0000 0.1991(6) -0.0729(7) 0.031(2) Uani 1 2 d S .
H2 H 0.0000 0.1557 -0.1251 0.037 Uiso 1 2 calc SR .
N2 N 0.0000 0.2909(5) -0.0931(5) 0.0286(18) Uani 1 2 d S .
C3 C 0.0000 0.3494(6) -0.0189(6) 0.025(2) Uani 1 2 d S .
H3 H 0.0000 0.4142 -0.0310 0.030 Uiso 1 2 calc SR .
C4 C 0.0000 0.3162(5) 0.0787(6) 0.0180(18) Uani 1 2 d S .
C5 C 0.0000 0.3833(6) 0.1614(7) 0.029(2) Uani 1 2 d S .
O1 O 0.0000 0.4659(4) 0.1468(5) 0.068(3) Uani 1 2 d S .
N3 N 0.0000 0.3398(7) 0.2500 0.019(2) Uani 1 4 d S .
N11 N 0.1436(5) 0.1745(4) 0.2500 0.0182(15) Uani 1 2 d S .
C11 C 0.2131(7) 0.2366(6) 0.2500 0.029(2) Uani 1 2 d S .
H11 H 0.1977 0.3007 0.2500 0.035 Uiso 1 2 calc SR .
C12 C 0.3091(7) 0.2095(7) 0.2500 0.031(2) Uani 1 2 d S .
H12 H 0.3578 0.2553 0.2500 0.037 Uiso 1 2 calc SR .
N12 N 0.3324(6) 0.1212(5) 0.2500 0.0269(19) Uani 1 2 d S .
C13 C 0.2639(7) 0.0579(6) 0.2500 0.023(2) Uani 1 2 d S .
H13 H 0.2804 -0.0059 0.2500 0.028 Uiso 1 2 calc SR .
C14 C 0.1677(6) 0.0835(5) 0.2500 0.0201(18) Uani 1 2 d S .
C15 C 0.0866(6) 0.0146(6) 0.2500 0.0229(19) Uani 1 2 d S .
O11 O 0.1041(5) -0.0667(4) 0.2500 0.0430(19) Uani 1 2 d S .
N13 N 0.0000 0.0574(8) 0.2500 0.024(2) Uani 1 4 d S .
B1 B 0.2504(13) -0.0754(11) 0.4795(12) 0.039(12) Uani 0.25 1 d PDU 1
F11 F 0.1702(11) -0.0257(10) 0.4619(11) 0.056(6) Uani 0.25 1 d PD 1
F12 F 0.2317(13) -0.1499(10) 0.5364(11) 0.056(6) Uani 0.25 1 d PD 1
F13 F 0.2866(15) -0.1100(11) 0.3945(10) 0.076(8) Uani 0.25 1 d PD 1
F14 F 0.3151(11) -0.0203(10) 0.5218(12) 0.057(6) Uani 0.25 1 d PD 1
O51 O 0.127(2) 0.0000 0.5000 0.030(6) Uiso 0.25 2 d SP 2
C51 C 0.208(3) 0.0000 0.5000 0.015(8) Uiso 0.25 2 d SP 2
C41 C 0.255(3) -0.099(3) 0.482(3) 0.046(10) Uiso 0.25 1 d P 2
H41A H 0.2425 -0.1395 0.5381 0.055 Uiso 0.25 1 calc PR 2
H41B H 0.3239 -0.0925 0.4728 0.055 Uiso 0.25 1 calc PR 2
H41C H 0.2271 -0.1274 0.4229 0.055 Uiso 0.25 1 calc PR 2
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'
Ni Ni 0.3393 1.1124 '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
N12 Ag1 N12 168.3(3) 3_655 .
N12 Ag1 O1 94.78(14) 3_655 14_546
N12 Ag1 O1 94.78(14) . 14_546
N12 Ag1 O1 94.78(14) 3_655 5_545
N12 Ag1 O1 94.78(14) . 5_545
O1 Ag1 O1 70.4(3) 14_546 5_545
N12 Ag1 N2 86.64(10) 3_655 6
N12 Ag1 N2 86.64(10) . 6
O1 Ag1 N2 89.9(2) 14_546 6
O1 Ag1 N2 160.3(2) 5_545 6
N12 Ag1 N2 86.64(10) 3_655 13
N12 Ag1 N2 86.64(10) . 13
O1 Ag1 N2 160.3(2) 14_546 13
O1 Ag1 N2 89.9(2) 5_545 13
N2 Ag1 N2 109.7(3) 6 13
N13 Ni1 N11 80.29(19) . 3
N13 Ni1 N11 80.30(18) . .
N11 Ni1 N11 160.6(4) 3 .
N13 Ni1 N3 180.000(1) . .
N11 Ni1 N3 99.71(19) 3 .
N11 Ni1 N3 99.70(18) . .
N13 Ni1 N1 100.72(19) . 10_556
N11 Ni1 N1 91.80(5) 3 10_556
N11 Ni1 N1 91.80(5) . 10_556
N3 Ni1 N1 79.28(19) . 10_556
N13 Ni1 N1 100.72(19) . .
N11 Ni1 N1 91.80(5) 3 .
N11 Ni1 N1 91.80(5) . .
N3 Ni1 N1 79.28(19) . .
N1 Ni1 N1 158.6(4) 10_556 .
C1 N1 C4 117.0(7) . .
C1 N1 Ni1 130.6(6) . .
C4 N1 Ni1 112.4(5) . .
N1 C1 C2 122.1(8) . .
N2 C2 C1 121.0(8) . .
C3 N2 C2 118.0(8) . .
C3 N2 Ag1 105.1(6) . 13
C2 N2 Ag1 136.9(6) . 13
N2 C3 C4 120.5(8) . .
N1 C4 C3 121.5(7) . .
N1 C4 C5 118.9(7) . .
C3 C4 C5 119.7(7) . .
O1 C5 N3 127.0(9) . .
O1 C5 C4 121.0(8) . .
N3 C5 C4 112.0(7) . .
C5 O1 Ag1 135.2(6) . 5_455
C5 N3 C5 125.1(10) . 10_556
C5 N3 Ni1 117.4(5) . .
C5 N3 Ni1 117.4(5) 10_556 .
C11 N11 C14 118.2(8) . .
C11 N11 Ni1 127.7(6) . .
C14 N11 Ni1 114.1(6) . .
N11 C11 C12 121.1(8) . .
N12 C12 C11 120.6(9) . .
C12 N12 C13 119.2(8) . .
C12 N12 Ag1 110.2(6) . .
C13 N12 Ag1 130.6(6) . .
N12 C13 C14 121.1(8) . .
N11 C14 C13 119.8(8) . .
N11 C14 C15 116.8(7) . .
C13 C14 C15 123.5(7) . .
O11 C15 N13 128.8(9) . .
O11 C15 C14 119.4(8) . .
N13 C15 C14 111.8(7) . .
C15 N13 C15 126.0(11) . 3
C15 N13 Ni1 117.0(5) . .
C15 N13 Ni1 117.0(5) 3 .
F14 B1 F12 110.8(12) . .
F14 B1 F11 108.8(12) . .
F12 B1 F11 111.2(12) . .
F14 B1 F13 109.6(12) . .
F12 B1 F13 105.7(12) . .
F11 B1 F13 110.6(12) . .
F14 B1 F14 30.2(11) . 4_556
F12 B1 F14 141.0(15) . 4_556
F11 B1 F14 90.6(12) . 4_556
F13 B1 F14 95.4(13) . 4_556
F11 F11 B1 99.4(12) 4_556 .
F14 F14 B1 96(2) 4_556 .
F14 F14 B1 53.6(15) 4_556 4_556
B1 F14 B1 97.0(14) . 4_556
O51 C51 C41 114.3(18) . .
O51 C51 C41 114.3(18) . 4_556
C41 C51 C41 131(4) . 4_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N12 2.361(8) 3_655
Ag1 N12 2.361(8) .
Ag1 O1 2.450(7) 14_546
Ag1 O1 2.450(7) 5_545
Ag1 N2 2.624(8) 6
Ag1 N2 2.624(8) 13
Ni1 N13 2.035(11) .
Ni1 N11 2.041(7) 3
Ni1 N11 2.041(7) .
Ni1 N3 2.042(10) .
Ni1 N1 2.108(7) 10_556
Ni1 N1 2.108(7) .
N1 C1 1.336(11) .
N1 C4 1.338(10) .
C1 C2 1.379(13) .
C2 N2 1.353(11) .
N2 C3 1.321(11) .
N2 Ag1 2.624(8) 13
C3 C4 1.419(11) .
C4 C5 1.489(12) .
C5 O1 1.209(10) .
C5 N3 1.365(9) .
O1 Ag1 2.450(7) 5_455
N3 C5 1.365(9) 10_556
N11 C11 1.325(11) .
N11 C14 1.357(10) .
C11 C12 1.400(14) .
C12 N12 1.316(11) .
N12 C13 1.325(12) .
C13 C14 1.398(12) .
C14 C15 1.511(12) .
C15 O11 1.200(10) .
C15 N13 1.361(10) .
N13 C15 1.361(10) 3
B1 F14 1.338(16) .
B1 F12 1.353(16) .
B1 F11 1.355(16) .
B1 F13 1.363(16) .
B1 F14 1.65(2) 4_556
F11 F11 1.28(3) 4_556
F14 F14 0.84(3) 4_556
F14 B1 1.65(2) 4_556
O51 C51 1.13(5) .
C51 C41 1.60(4) .
C51 C41 1.60(4) 4_556
