#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:30:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179848 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014494.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_7014494
loop_
_publ_author_name
'Pogozhev, Dmitry'
'Baudron, Stéphane A'
'Hosseini, Mir Wais'
_publ_section_title
;
 Dipyrrin based silver [2 + 2] metallamacrocycles.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              437
_journal_page_last               445
_journal_paper_doi               10.1039/c0dt00907e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C40 H30 Ag2 N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C42 H30 Ag2 F6 N6 O6 S2'
_chemical_formula_weight         1108.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.0560(10)
_cell_angle_beta                 92.695(2)
_cell_angle_gamma                107.9120(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8577(4)
_cell_length_b                   11.1300(4)
_cell_length_c                   11.5098(5)
_cell_measurement_reflns_used    4506
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.34
_cell_volume                     1032.41(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12472
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.9560
_exptl_absorpt_correction_T_min  0.8394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0336
_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)+(0.0240P)²+0.9682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                3991
_reflns_number_total             4690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00907E.TXT
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7014494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.3091(3) 0.4136(3) 0.2081(3) 0.0240(6) Uani 1 1 d . . .
H1 H 0.4062 0.4755 0.2294 0.029 Uiso 1 1 calc R . .
C2 C 0.1906(3) 0.4170(3) 0.1352(3) 0.0255(6) Uani 1 1 d . . .
H2A H 0.1967 0.4790 0.1012 0.031 Uiso 1 1 calc R . .
C3 C 0.0675(3) 0.3123(3) 0.1252(3) 0.0233(6) Uani 1 1 d . . .
H3 H -0.0275 0.2898 0.0842 0.028 Uiso 1 1 calc R . .
C4 C 0.1118(3) 0.2421(3) 0.1904(3) 0.0199(5) Uani 1 1 d . . .
C5 C 0.0272(3) 0.1216(3) 0.1959(3) 0.0196(5) Uani 1 1 d . . .
C6 C -0.1296(3) 0.0710(3) 0.1685(3) 0.0212(6) Uani 1 1 d . . .
C7 C -0.2320(3) -0.0706(3) 0.1127(3) 0.0240(6) Uani 1 1 d . . .
H7 H -0.2119 -0.1543 0.0900 0.029 Uiso 1 1 calc R . .
C8 C -0.3717(3) -0.0649(3) 0.0966(3) 0.0300(7) Uani 1 1 d . . .
H8 H -0.4607 -0.1442 0.0593 0.036 Uiso 1 1 calc R . .
C9 C -0.3525(3) 0.0798(3) 0.1463(3) 0.0302(7) Uani 1 1 d . . .
H9 H -0.4269 0.1158 0.1506 0.036 Uiso 1 1 calc R . .
C10 C 0.0935(3) 0.0354(3) 0.2289(3) 0.0189(5) Uani 1 1 d . . .
C11 C 0.2093(3) -0.0003(3) 0.1752(3) 0.0219(6) Uani 1 1 d . . .
H11 H 0.2434 0.0264 0.1135 0.026 Uiso 1 1 calc R . .
C12 C 0.2735(3) -0.0748(3) 0.2128(3) 0.0213(6) Uani 1 1 d . . .
H12 H 0.3494 -0.0988 0.1749 0.026 Uiso 1 1 calc R . .
C13 C 0.2266(3) -0.1148(3) 0.3067(3) 0.0194(5) Uani 1 1 d . . .
C14 C 0.1072(3) -0.0842(3) 0.3554(3) 0.0231(6) Uani 1 1 d . . .
H14 H 0.0714 -0.1131 0.4153 0.028 Uiso 1 1 calc R . .
C15 C 0.0410(3) -0.0120(3) 0.3168(3) 0.0227(6) Uani 1 1 d . . .
H15 H -0.0396 0.0053 0.3495 0.027 Uiso 1 1 calc R . .
C16 C 0.3062(3) -0.1779(3) 0.3605(3) 0.0206(5) Uani 1 1 d . . .
C17 C 0.4517(3) -0.1599(3) 0.3550(3) 0.0235(6) Uani 1 1 d . . .
H17 H 0.4981 -0.1158 0.3087 0.028 Uiso 1 1 calc R . .
C18 C 0.5268(3) -0.2069(3) 0.4176(3) 0.0249(6) Uani 1 1 d . . .
H18 H 0.6235 -0.1940 0.4117 0.030 Uiso 1 1 calc R . .
C19 C 0.3261(3) -0.2930(3) 0.4892(3) 0.0262(6) Uani 1 1 d . . .
H19 H 0.2823 -0.3393 0.5347 0.031 Uiso 1 1 calc R . .
C20 C 0.2425(3) -0.2509(3) 0.4273(3) 0.0238(6) Uani 1 1 d . . .
H20 H 0.1442 -0.2709 0.4298 0.029 Uiso 1 1 calc R . .
N1 N 0.2647(2) 0.3124(2) 0.2419(2) 0.0216(5) Uani 1 1 d . . .
N2 N -0.2072(3) 0.1610(3) 0.1879(2) 0.0260(5) Uani 1 1 d . . .
H2 H -0.1689 0.2544 0.2214 0.031 Uiso 1 1 calc R . .
N3 N 0.4675(3) -0.2706(2) 0.4870(2) 0.0241(5) Uani 1 1 d . . .
Ag1 Ag 0.39694(2) 0.30506(2) 0.38864(2) 0.02859(8) Uani 1 1 d . . .
C21 C 0.2314(4) 0.4761(4) 0.8273(3) 0.0404(8) Uani 1 1 d . . .
O1 O 0.3625(3) 0.5333(3) 0.6621(3) 0.0558(7) Uani 1 1 d . . .
O2 O 0.1155(3) 0.5250(2) 0.6583(2) 0.0406(5) Uani 1 1 d . . .
O3 O 0.1616(3) 0.3005(2) 0.5701(2) 0.0492(7) Uani 1 1 d . . .
F1 F 0.2839(3) 0.6154(2) 0.9241(2) 0.0717(7) Uani 1 1 d . . .
F2 F 0.3194(3) 0.4147(3) 0.8462(3) 0.0780(8) Uani 1 1 d . . .
F3 F 0.1018(3) 0.4149(3) 0.8451(2) 0.0641(7) Uani 1 1 d . . .
S1 S 0.21572(8) 0.45562(8) 0.65993(8) 0.02813(17) Uani 1 1 d . . .
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'
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N1 C1 C2 112.0(2) . . ?
N1 C1 H1 124.0 . . ?
C2 C1 H1 124.0 . . ?
C3 C2 C1 106.6(2) . . ?
C3 C2 H2A 126.7 . . ?
C1 C2 H2A 126.7 . . ?
C2 C3 C4 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
C5 C4 N1 123.7(2) . . ?
C5 C4 C3 128.3(2) . . ?
N1 C4 C3 107.8(2) . . ?
C4 C5 C6 122.2(2) . . ?
C4 C5 C10 121.6(2) . . ?
C6 C5 C10 116.1(2) . . ?
N2 C6 C7 106.7(2) . . ?
N2 C6 C5 123.8(2) . . ?
C7 C6 C5 129.4(3) . . ?
C6 C7 C8 107.7(3) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
C9 C8 C7 107.3(3) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
N2 C9 C8 108.5(3) . . ?
N2 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
C15 C10 C11 118.0(2) . . ?
C15 C10 C5 120.0(2) . . ?
C11 C10 C5 122.0(2) . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 117.5(2) . . ?
C14 C13 C16 120.7(2) . . ?
C12 C13 C16 121.6(2) . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C10 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C17 C16 C20 116.3(2) . . ?
C17 C16 C13 121.8(2) . . ?
C20 C16 C13 121.8(2) . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N3 C18 C17 123.2(3) . . ?
N3 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
N3 C19 C20 123.3(3) . . ?
N3 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C16 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C16 C20 H20 120.1 . . ?
C1 N1 C4 106.5(2) . . ?
C1 N1 Ag1 123.23(19) . . ?
C4 N1 Ag1 128.46(16) . . ?
C9 N2 C6 109.7(2) . . ?
C9 N2 H2 125.1 . . ?
C6 N2 H2 125.1 . . ?
C19 N3 C18 117.0(2) . . ?
C19 N3 Ag1 121.92(18) . 2_656 ?
C18 N3 Ag1 120.48(19) . 2_656 ?
N1 Ag1 N3 171.89(8) . 2_656 ?
F1 C21 F2 107.5(3) . . ?
F1 C21 F3 106.7(3) . . ?
F2 C21 F3 108.1(3) . . ?
F1 C21 S1 111.7(2) . . ?
F2 C21 S1 111.5(2) . . ?
F3 C21 S1 111.2(2) . . ?
O3 S1 O1 115.17(17) . . ?
O3 S1 O2 115.28(16) . . ?
O1 S1 O2 114.22(15) . . ?
O3 S1 C21 103.71(15) . . ?
O1 S1 C21 103.10(16) . . ?
O2 S1 C21 103.02(16) . . ?
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
C1 N1 1.318(3) . ?
C1 C2 1.426(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.355(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.448(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(3) . ?
C4 N1 1.410(3) . ?
C5 C6 1.434(4) . ?
C5 C10 1.482(4) . ?
C6 N2 1.384(3) . ?
C6 C7 1.387(4) . ?
C7 C8 1.406(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.375(4) . ?
C8 H8 0.9300 . ?
C9 N2 1.353(4) . ?
C9 H9 0.9300 . ?
C10 C15 1.398(3) . ?
C10 C11 1.399(4) . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(4) . ?
C13 C16 1.481(4) . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.394(4) . ?
C16 C20 1.402(4) . ?
C17 C18 1.372(4) . ?
C17 H17 0.9300 . ?
C18 N3 1.343(3) . ?
C18 H18 0.9300 . ?
C19 N3 1.342(4) . ?
C19 C20 1.380(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
N1 Ag1 2.132(2) . ?
N2 H2 0.8600 . ?
N3 Ag1 2.153(2) 2_656 ?
Ag1 N3 2.153(2) 2_656 ?
C21 F1 1.319(4) . ?
C21 F2 1.324(4) . ?
C21 F3 1.326(4) . ?
C21 S1 1.824(3) . ?
O1 S1 1.431(2) . ?
O2 S1 1.433(2) . ?
O3 S1 1.427(2) . ?
