#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014492.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_7014492
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         'C28 H22 Ag2 N6, 2(F6 Sb)'
_chemical_formula_sum            'C28 H22 Ag2 F12 N6 Sb2'
_chemical_formula_weight         1129.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 118.616(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3749(9)
_cell_length_b                   12.6487(6)
_cell_length_c                   17.0711(8)
_cell_measurement_reflns_used    3804
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.60
_cell_volume                     3293.4(3)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13212
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.9182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.487
_refine_diff_density_min         -2.135
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0698
_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)+(0.0086P)²+57.9638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                2826
_reflns_number_total             3756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00907E.TXT
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7014492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_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 0.4199(5) 0.0842(10) 0.4014(6) 0.064(3) Uani 1 1 d . . .
H1 H 0.3951 0.1395 0.4175 0.077 Uiso 1 1 calc R . .
C2 C 0.3733(6) -0.0077(10) 0.3578(6) 0.066(3) Uani 1 1 d . . .
H2 H 0.3148 -0.0226 0.3398 0.079 Uiso 1 1 calc R . .
C3 C 0.4316(6) -0.0704(10) 0.3475(6) 0.066(3) Uani 1 1 d . . .
H3 H 0.4210 -0.1370 0.3212 0.079 Uiso 1 1 calc R . .
C4 C 0.5137(5) -0.0122(10) 0.3856(6) 0.059(3) Uani 1 1 d . . .
C5 C 0.5925(5) -0.0462(9) 0.3912(5) 0.058(3) Uani 1 1 d . . .
C6 C 0.6114(6) -0.1505(9) 0.3754(7) 0.060(3) Uani 1 1 d . . .
C7 C 0.5694(7) -0.2450(9) 0.3708(8) 0.079(4) Uani 1 1 d . . .
H7 H 0.5213 -0.2529 0.3804 0.095 Uiso 1 1 calc R . .
C8 C 0.6085(8) -0.3234(11) 0.3503(11) 0.112(6) Uani 1 1 d . . .
H8 H 0.5917 -0.3940 0.3428 0.135 Uiso 1 1 calc R . .
C9 C 0.6778(8) -0.2820(10) 0.3424(11) 0.105(5) Uani 1 1 d . . .
H9 H 0.7157 -0.3190 0.3281 0.126 Uiso 1 1 calc R . .
C10 C 0.6647(5) 0.0324(9) 0.4159(5) 0.052(2) Uani 1 1 d . . .
C11 C 0.7427(6) 0.0231(10) 0.4959(6) 0.067(3) Uani 1 1 d . . .
H11 H 0.7500 -0.0321 0.5348 0.080 Uiso 1 1 calc R . .
C12 C 0.8087(5) 0.0954(10) 0.5173(6) 0.068(3) Uani 1 1 d . . .
H12 H 0.8593 0.0880 0.5718 0.082 Uiso 1 1 calc R . .
C13 C 0.7303(5) 0.1819(9) 0.3860(5) 0.054(2) Uani 1 1 d . . .
H13 H 0.7260 0.2349 0.3464 0.064 Uiso 1 1 calc R . .
C14 C 0.6602(5) 0.1146(8) 0.3604(5) 0.052(3) Uani 1 1 d . . .
H14 H 0.6098 0.1243 0.3060 0.062 Uiso 1 1 calc R . .
N1 N 0.5021(4) 0.0843(8) 0.4173(5) 0.061(2) Uani 1 1 d . . .
N2 N 0.6804(5) -0.1755(9) 0.3595(7) 0.084(3) Uani 1 1 d . . .
H2A H 0.7185 -0.1316 0.3603 0.100 Uiso 1 1 calc R . .
N3 N 0.8048(4) 0.1763(7) 0.4644(5) 0.053(2) Uani 1 1 d . . .
Ag1 Ag 0.59449(4) 0.20702(8) 0.48334(5) 0.0696(3) Uani 1 1 d . . .
F1 F 0.3175(4) 0.4778(6) 0.3559(5) 0.096(2) Uani 1 1 d . . .
F2 F 0.3529(4) 0.4587(6) 0.2239(4) 0.084(2) Uani 1 1 d . . .
F3 F 0.3293(4) 0.2921(6) 0.2979(4) 0.089(2) Uani 1 1 d . . .
F4 F 0.4894(4) 0.3330(8) 0.3223(4) 0.122(3) Uani 1 1 d . . .
F5 F 0.4539(5) 0.3503(7) 0.4564(4) 0.113(3) Uani 1 1 d . . .
F6 F 0.4751(5) 0.5279(8) 0.3829(5) 0.127(3) Uani 1 1 d . . .
Sb1 Sb 0.40465(4) 0.40832(7) 0.34060(4) 0.0610(2) 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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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 113.7(10) . . ?
N1 C1 H1 123.2 . . ?
C2 C1 H1 123.2 . . ?
C3 C2 C1 105.9(9) . . ?
C3 C2 H2 127.1 . . ?
C1 C2 H2 127.1 . . ?
C2 C3 C4 106.2(11) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 H3 126.9 . . ?
N1 C4 C5 124.5(10) . . ?
N1 C4 C3 108.9(8) . . ?
C5 C4 C3 126.6(11) . . ?
C4 C5 C6 125.7(10) . . ?
C4 C5 C10 118.6(10) . . ?
C6 C5 C10 115.7(8) . . ?
C7 C6 N2 105.9(10) . . ?
C7 C6 C5 130.6(9) . . ?
N2 C6 C5 123.4(9) . . ?
C8 C7 C6 109.5(10) . . ?
C8 C7 H7 125.2 . . ?
C6 C7 H7 125.2 . . ?
C7 C8 C9 108.7(12) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
N2 C9 C8 106.9(11) . . ?
N2 C9 H9 126.5 . . ?
C8 C9 H9 126.5 . . ?
C14 C10 C11 116.4(9) . . ?
C14 C10 C5 122.8(7) . . ?
C11 C10 C5 120.8(9) . . ?
C12 C11 C10 120.1(10) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N3 C12 C11 124.1(8) . . ?
N3 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
N3 C13 C14 124.6(9) . . ?
N3 C13 H13 117.7 . . ?
C14 C13 H13 117.7 . . ?
C13 C14 C10 119.8(8) . . ?
C13 C14 H14 120.1 . . ?
C10 C14 H14 120.1 . . ?
C1 N1 C4 105.3(9) . . ?
C1 N1 Ag1 125.3(8) . . ?
C4 N1 Ag1 129.4(6) . . ?
C9 N2 C6 108.8(9) . . ?
C9 N2 H2A 125.6 . . ?
C6 N2 H2A 125.6 . . ?
C12 N3 C13 115.0(8) . . ?
C12 N3 Ag1 118.6(6) . 7_656 ?
C13 N3 Ag1 125.8(7) . 7_656 ?
N1 Ag1 N3 170.8(3) . 7_656 ?
F6 Sb1 F2 91.6(3) . . ?
F6 Sb1 F3 177.2(4) . . ?
F2 Sb1 F3 87.9(3) . . ?
F6 Sb1 F1 89.4(4) . . ?
F2 Sb1 F1 88.8(3) . . ?
F3 Sb1 F1 87.8(3) . . ?
F6 Sb1 F5 91.5(4) . . ?
F2 Sb1 F5 176.9(3) . . ?
F3 Sb1 F5 89.1(3) . . ?
F1 Sb1 F5 91.6(3) . . ?
F6 Sb1 F4 93.1(4) . . ?
F2 Sb1 F4 90.6(3) . . ?
F3 Sb1 F4 89.7(4) . . ?
F1 Sb1 F4 177.4(4) . . ?
F5 Sb1 F4 88.8(3) . . ?
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 1.320(10) . ?
C1 C2 1.408(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.363(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.453(13) . ?
C3 H3 0.9300 . ?
C4 N1 1.389(14) . ?
C4 C5 1.393(12) . ?
C5 C6 1.416(15) . ?
C5 C10 1.495(14) . ?
C6 C7 1.383(15) . ?
C6 N2 1.385(12) . ?
C7 C8 1.340(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(15) . ?
C8 H8 0.9300 . ?
C9 N2 1.375(16) . ?
C9 H9 0.9300 . ?
C10 C14 1.383(13) . ?
C10 C11 1.393(11) . ?
C11 C12 1.372(15) . ?
C11 H11 0.9300 . ?
C12 N3 1.345(13) . ?
C12 H12 0.9300 . ?
C13 N3 1.346(10) . ?
C13 C14 1.375(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
N1 Ag1 2.127(9) . ?
N2 H2A 0.8600 . ?
N3 Ag1 2.131(8) 7_656 ?
Ag1 N3 2.131(8) 7_656 ?
F1 Sb1 1.875(6) . ?
F2 Sb1 1.862(6) . ?
F3 Sb1 1.869(6) . ?
F4 Sb1 1.901(7) . ?
F5 Sb1 1.887(7) . ?
F6 Sb1 1.860(7) . ?
