#------------------------------------------------------------------------------
#$Date: 2018-08-09 16:09:44 +0300 (Thu, 09 Aug 2018) $
#$Revision: 209504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/12/7011287.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_7011287
loop_
_publ_author_name
'Lorenzo Tei'
'Alexander J. Blake'
'Paul A. Cooke'
'Claudia Caltagirone'
'Francesco Demartin'
'Vito Lippolis'
'Francesca Morale'
'Claire Wilson'
'Martin Schröder'
_publ_section_title
;
 Nitrile functionalised pendant-arm derivatives of aza- and mixed donor
 macrocyclic ligands as new building blocks for inorganic crystal
 engineering
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1662
_journal_page_last               1670
_journal_paper_doi               10.1039/b110134j
_journal_year                    2002
_chemical_formula_sum            'C22 H40 Ag2 B2 F8 N4 O2 S4'
_chemical_formula_weight         910.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9410(10)
_cell_length_b                   21.102(2)
_cell_length_c                   11.5340(10)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.0
_cell_volume                     1628.1(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SMART CCD'
_diffrn_measurement_method       omega
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.7043
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18557
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   'empirical "SADABS"'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.828
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4423
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.852
_refine_ls_restrained_S_obs      1.193
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_obs          0.0482
_refine_ls_shift/esd_max         1.040
_refine_ls_shift/esd_mean        0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0405P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1118
_refine_ls_wR_factor_obs         0.1089
_reflns_number_observed          2245
_reflns_number_total             4423
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b110134j.txt
_cod_data_source_block           da173
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011287
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x+1/2, -y+1/2, z+1/2'
3 '-x, -y, -z'
4 '-x-1/2, y-1/2, -z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ag1 Ag 1.09186(6) 1.07503(2) -0.27939(4) 0.04478(14) Uani 1 d . .
S10 S 1.2063(2) 1.18560(7) -0.18695(14) 0.0545(4) Uani 1 d . .
S4 S 0.8152(3) 1.04736(8) -0.46447(14) 0.0617(4) Uani 1 d . .
F1 F 0.6725(7) 0.8815(3) -0.1118(4) 0.124(2) Uani 1 d . .
F2 F 0.8289(12) 0.9243(3) -0.2307(7) 0.182(3) Uani 1 d . .
F3 F 0.6222(8) 0.8514(3) -0.3016(4) 0.136(2) Uani 1 d . .
F4 F 0.8982(10) 0.8284(4) -0.1745(4) 0.178(3) Uani 1 d . .
O7 O 1.1451(10) 1.1577(3) -0.4568(5) 0.127(2) Uani 1 d D .
N1 N 0.7971(6) 1.1036(2) -0.2030(3) 0.0355(9) Uani 1 d . .
N4A N 0.7341(6) 1.0015(2) 0.1575(4) 0.0438(11) Uani 1 d . .
C9 C 1.1507(12) 1.2412(3) -0.3109(6) 0.070(2) Uani 1 d D .
H9A H 1.0074(12) 1.2483(3) -0.3363(6) 0.178(47) Uiso 1 calc R .
H9B H 1.2143(12) 1.2814(3) -0.2832(6) 0.087(22) Uiso 1 calc R .
C8 C 1.2186(18) 1.2194(3) -0.4164(8) 0.139(4) Uani 1 d D .
H8A H 1.1735(18) 1.2494(3) -0.4817(8) 0.233(60) Uiso 1 calc R .
H8B H 1.3636(18) 1.2188(3) -0.3947(8) 2.000(954) Uiso 1 calc R .
C6 C 0.9498(12) 1.1639(4) -0.5327(10) 0.151(5) Uani 1 d D .
H6A H 0.9522(12) 1.1918(4) -0.5990(10) 0.086(22) Uiso 1 calc R .
H6B H 0.8648(12) 1.1831(4) -0.4879(10) 0.101(32) Uiso 1 calc R .
C5 C 0.8624(12) 1.1005(3) -0.5821(5) 0.078(2) Uani 1 d D .
H5A H 0.9538(12) 1.0797(3) -0.6205(5) 0.292(81) Uiso 1 calc R .
H5B H 0.7376(12) 1.1076(3) -0.6430(5) 0.137(33) Uiso 1 calc R .
C3 C 0.6182(10) 1.0909(4) -0.4230(6) 0.069(2) Uani 1 d . .
H3A H 0.6340(10) 1.1357(4) -0.4363(6) 0.187(49) Uiso 1 calc R .
H3B H 0.4899(10) 1.0777(4) -0.4745(6) 0.161(41) Uiso 1 calc R .
C2 C 0.6193(7) 1.0806(3) -0.2937(4) 0.0514(15) Uani 1 d . .
H2A H 0.5025(7) 1.1013(3) -0.2799(4) 0.046(14) Uiso 1 calc R .
H2B H 0.6058(7) 1.0355(3) -0.2812(4) 0.084(23) Uiso 1 calc R .
C12 C 0.8001(8) 1.1723(2) -0.1918(5) 0.0464(14) Uani 1 d . .
H12A H 0.6988(8) 1.1848(2) -0.1524(5) 0.053(15) Uiso 1 calc R .
H12B H 0.7639(8) 1.1906(2) -0.2719(5) 0.044(14) Uiso 1 calc R .
C11 C 0.9978(9) 1.2000(2) -0.1226(5) 0.0531(15) Uani 1 d . .
H11A H 1.0316(9) 1.1827(2) -0.0417(5) 0.066(18) Uiso 1 calc R .
H11B H 0.9818(9) 1.2454(2) -0.1161(5) 0.041(14) Uiso 1 calc R .
C1A C 0.8314(7) 1.0700(2) -0.0882(4) 0.0365(11) Uani 1 d . .
H1AA H 0.9666(7) 1.0789(2) -0.0409(4) 0.026(11) Uiso 1 calc R .
H1AB H 0.8231(7) 1.0248(2) -0.1046(4) 0.062(17) Uiso 1 calc R .
C2A C 0.6871(8) 1.0860(2) -0.0114(4) 0.0393(12) Uani 1 d . .
H2AA H 0.7165(8) 1.1280(2) 0.0231(4) 0.044(14) Uiso 1 calc R .
H2AB H 0.5505(8) 1.0859(2) -0.0615(4) 0.032(12) Uiso 1 calc R .
C3A C 0.7093(7) 1.0393(2) 0.0847(4) 0.0363(11) Uani 1 d . .
B1 B 0.7516(11) 0.8706(4) -0.2049(7) 0.057(2) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
N4A Ag1 N1 107.66(13) 3_775 . ?
N4A Ag1 S4 121.19(12) 3_775 . ?
N1 Ag1 S4 81.11(10) . . ?
N4A Ag1 S10 109.34(12) 3_775 . ?
N1 Ag1 S10 80.12(10) . . ?
S4 Ag1 S10 129.29(5) . . ?
C9 S10 C11 100.9(3) . . ?
C9 S10 Ag1 106.3(2) . . ?
C11 S10 Ag1 97.3(2) . . ?
C3 S4 C5 100.4(3) . . ?
C3 S4 Ag1 96.7(2) . . ?
C5 S4 Ag1 103.6(3) . . ?
C6 O7 C8 108.6(8) . . ?
C12 N1 C1A 114.1(4) . . ?
C12 N1 C2 112.5(4) . . ?
C1A N1 C2 112.7(4) . . ?
C12 N1 Ag1 106.1(3) . . ?
C1A N1 Ag1 104.5(3) . . ?
C2 N1 Ag1 106.2(3) . . ?
C3A N4A Ag1 155.2(4) . 3_775 ?
C8 C9 S10 113.4(5) . . ?
O7 C8 C9 112.6(6) . . ?
O7 C6 C5 111.9(7) . . ?
C6 C5 S4 112.9(5) . . ?
C2 C3 S4 112.6(4) . . ?
N1 C2 C3 116.0(5) . . ?
N1 C12 C11 114.9(4) . . ?
C12 C11 S10 115.5(4) . . ?
N1 C1A C2A 116.1(4) . . ?
C3A C2A C1A 109.5(4) . . ?
N4A C3A C2A 176.5(5) . . ?
F3 B1 F2 107.7(7) . . ?
F3 B1 F4 109.0(7) . . ?
F2 B1 F4 107.9(8) . . ?
F3 B1 F1 113.7(7) . . ?
F2 B1 F1 107.9(7) . . ?
F4 B1 F1 110.5(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N4A 2.266(4) 3_775 ?
Ag1 N1 2.508(4) . ?
Ag1 S4 2.529(2) . ?
Ag1 S10 2.600(2) . ?
S10 C9 1.809(6) . ?
S10 C11 1.819(6) . ?
S4 C3 1.814(6) . ?
S4 C5 1.855(7) . ?
F1 B1 1.351(8) . ?
F2 B1 1.321(9) . ?
F3 B1 1.296(8) . ?
F4 B1 1.327(8) . ?
O7 C6 1.410(5) . ?
O7 C8 1.430(5) . ?
N1 C12 1.455(6) . ?
N1 C1A 1.465(6) . ?
N1 C2 1.472(6) . ?
N4A C3A 1.138(6) . ?
N4A Ag1 2.266(4) 3_775 ?
C9 C8 1.490(5) . ?
C6 C5 1.517(5) . ?
C3 C2 1.505(8) . ?
C12 C11 1.508(8) . ?
C1A C2A 1.542(7) . ?
C2A C3A 1.461(7) . ?
