#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:30:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179848 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014495.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_7014495
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(F6 P)'
_chemical_formula_sum            'C40 H30 Ag2 F12 N6 P2'
_chemical_formula_weight         1100.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.6260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3668(3)
_cell_length_b                   13.6996(4)
_cell_length_c                   13.8058(4)
_cell_measurement_reflns_used    7234
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.35
_cell_volume                     1951.27(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22705
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.8808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0405
_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)+(0.0590P)²+3.6182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                3647
_reflns_number_total             4497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00907E.TXT
_cod_data_source_block           10
_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_H-M      'P2(1)/n '
_cod_database_code               7014495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.3227(4) 0.6344(3) 0.5584(3) 0.0377(8) Uani 1 1 d . . .
H1 H 0.3475 0.6952 0.5838 0.045 Uiso 1 1 calc R . .
C2 C 0.3705(4) 0.5934(3) 0.4737(3) 0.0384(8) Uani 1 1 d . . .
H2 H 0.4305 0.6212 0.4361 0.046 Uiso 1 1 calc R . .
C3 C 0.3112(3) 0.5062(3) 0.4593(2) 0.0324(7) Uani 1 1 d . . .
H3 H 0.3223 0.4625 0.4092 0.039 Uiso 1 1 calc R . .
C4 C 0.2272(3) 0.4931(2) 0.5359(2) 0.0274(7) Uani 1 1 d . . .
C5 C 0.1474(3) 0.4166(2) 0.5540(2) 0.0264(6) Uani 1 1 d . . .
C6 C 0.1074(3) 0.3437(2) 0.4825(2) 0.0286(7) Uani 1 1 d . . .
C7 C 0.1154(4) 0.3377(3) 0.3820(2) 0.0332(7) Uani 1 1 d . . .
H7 H 0.1495 0.3849 0.3433 0.040 Uiso 1 1 calc R . .
C8 C 0.0630(4) 0.2478(3) 0.3502(3) 0.0372(8) Uani 1 1 d . . .
H8 H 0.0571 0.2241 0.2868 0.045 Uiso 1 1 calc R . .
C9 C 0.0216(4) 0.2009(3) 0.4296(3) 0.0375(8) Uani 1 1 d . . .
H9 H -0.0180 0.1400 0.4291 0.045 Uiso 1 1 calc R . .
C10 C 0.1044(3) 0.4042(2) 0.6527(2) 0.0265(7) Uani 1 1 d . . .
C11 C 0.1972(3) 0.3985(3) 0.7334(2) 0.0326(7) Uani 1 1 d . . .
H11 H 0.2849 0.4026 0.7247 0.039 Uiso 1 1 calc R . .
C12 C 0.1592(3) 0.3868(3) 0.8263(2) 0.0317(7) Uani 1 1 d . . .
H12 H 0.2221 0.3830 0.8790 0.038 Uiso 1 1 calc R . .
C13 C 0.0285(3) 0.3807(2) 0.8425(2) 0.0246(6) Uani 1 1 d . . .
C14 C -0.0632(3) 0.3848(2) 0.7612(2) 0.0284(7) Uani 1 1 d . . .
H14 H -0.1508 0.3802 0.7699 0.034 Uiso 1 1 calc R . .
C15 C -0.0261(3) 0.3956(2) 0.6687(2) 0.0288(7) Uani 1 1 d . . .
H15 H -0.0891 0.3971 0.6159 0.035 Uiso 1 1 calc R . .
C16 C -0.0123(3) 0.3734(2) 0.9423(2) 0.0257(6) Uani 1 1 d . . .
C17 C 0.0762(4) 0.3651(3) 1.0237(2) 0.0362(8) Uani 1 1 d . . .
H17 H 0.1643 0.3616 1.0164 0.043 Uiso 1 1 calc R . .
C18 C 0.0349(4) 0.3619(3) 1.1156(3) 0.0395(8) Uani 1 1 d . . .
H18 H 0.0971 0.3554 1.1686 0.047 Uiso 1 1 calc R . .
C19 C -0.1746(4) 0.3769(4) 1.0548(3) 0.0502(11) Uani 1 1 d . . .
H19 H -0.2618 0.3821 1.0646 0.060 Uiso 1 1 calc R . .
C20 C -0.1410(4) 0.3794(4) 0.9609(3) 0.0476(11) Uani 1 1 d . . .
H20 H -0.2054 0.3851 0.9093 0.057 Uiso 1 1 calc R . .
N1 N 0.2401(3) 0.5769(2) 0.5963(2) 0.0307(6) Uani 1 1 d . . .
N2 N 0.0481(3) 0.2582(2) 0.5082(2) 0.0335(6) Uani 1 1 d . . .
H2A H 0.0307 0.2438 0.5662 0.040 Uiso 1 1 calc R . .
N3 N -0.0883(3) 0.3675(2) 1.1328(2) 0.0321(6) Uani 1 1 d . . .
Ag1 Ag 0.14938(3) 0.61087(2) 0.723779(19) 0.03695(11) Uani 1 1 d . . .
F1 F 0.4349(2) 0.6417(2) 0.8095(2) 0.0673(8) Uani 1 1 d . . .
F2 F 0.5587(5) 0.5341(3) 0.9042(3) 0.1190(17) Uani 1 1 d . . .
F3 F 0.6398(3) 0.6731(2) 0.8602(2) 0.0691(8) Uani 1 1 d . . .
F4 F 0.7026(3) 0.5318(2) 0.7934(2) 0.0763(9) Uani 1 1 d . . .
F5 F 0.5807(4) 0.6385(2) 0.7043(2) 0.0800(10) Uani 1 1 d . . .
F6 F 0.4972(3) 0.4976(2) 0.7441(3) 0.0887(12) Uani 1 1 d . . .
P1 P 0.56645(10) 0.58269(8) 0.80336(7) 0.0376(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'
P P 0.1023 0.0942 '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 112.5(3) . . ?
N1 C1 H1 123.7 . . ?
C2 C1 H1 123.7 . . ?
C3 C2 C1 106.2(3) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C2 C3 C4 107.5(3) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C5 C4 N1 122.4(3) . . ?
C5 C4 C3 130.1(3) . . ?
N1 C4 C3 107.5(3) . . ?
C4 C5 C6 123.0(3) . . ?
C4 C5 C10 119.6(3) . . ?
C6 C5 C10 117.3(3) . . ?
N2 C6 C7 106.0(3) . . ?
N2 C6 C5 121.2(3) . . ?
C7 C6 C5 132.9(3) . . ?
C8 C7 C6 107.6(3) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
C9 C8 C7 107.7(3) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
N2 C9 C8 108.4(3) . . ?
N2 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
C15 C10 C11 118.1(3) . . ?
C15 C10 C5 122.5(3) . . ?
C11 C10 C5 119.4(3) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 117.6(3) . . ?
C12 C13 C16 121.5(3) . . ?
C14 C13 C16 121.0(3) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C10 121.1(3) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C17 C16 C20 115.4(3) . . ?
C17 C16 C13 122.2(3) . . ?
C20 C16 C13 122.3(3) . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
N3 C18 C17 123.7(3) . . ?
N3 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
N3 C19 C20 123.4(4) . . ?
N3 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C19 C20 C16 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C16 C20 H20 119.7 . . ?
C1 N1 C4 106.3(3) . . ?
C1 N1 Ag1 123.9(2) . . ?
C4 N1 Ag1 129.7(2) . . ?
C9 N2 C6 110.3(3) . . ?
C9 N2 H2A 124.9 . . ?
C6 N2 H2A 124.9 . . ?
C18 N3 C19 116.2(3) . . ?
C18 N3 Ag1 123.2(2) . 3_567 ?
C19 N3 Ag1 119.5(3) . 3_567 ?
N1 Ag1 N3 169.37(11) . 3_567 ?
F2 P1 F6 95.1(2) . . ?
F2 P1 F5 175.8(3) . . ?
F6 P1 F5 89.1(2) . . ?
F2 P1 F4 90.8(2) . . ?
F6 P1 F4 89.67(18) . . ?
F5 P1 F4 88.76(19) . . ?
F2 P1 F1 92.9(2) . . ?
F6 P1 F1 93.12(17) . . ?
F5 P1 F1 87.34(18) . . ?
F4 P1 F1 175.2(2) . . ?
F2 P1 F3 87.5(2) . . ?
F6 P1 F3 177.4(2) . . ?
F5 P1 F3 88.3(2) . . ?
F4 P1 F3 89.92(17) . . ?
F1 P1 F3 87.12(15) . . ?
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 1.309(5) . ?
C1 C2 1.430(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.350(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.447(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(5) . ?
C4 N1 1.418(4) . ?
C5 C6 1.436(5) . ?
C5 C10 1.485(4) . ?
C6 N2 1.384(4) . ?
C6 C7 1.401(4) . ?
C7 C8 1.399(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(5) . ?
C8 H8 0.9300 . ?
C9 N2 1.346(5) . ?
C9 H9 0.9300 . ?
C10 C15 1.397(5) . ?
C10 C11 1.401(5) . ?
C11 C12 1.387(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.398(5) . ?
C13 C16 1.484(4) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.384(5) . ?
C16 C20 1.386(5) . ?
C17 C18 1.380(5) . ?
C17 H17 0.9300 . ?
C18 N3 1.324(5) . ?
C18 H18 0.9300 . ?
C19 N3 1.337(5) . ?
C19 C20 1.376(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
N1 Ag1 2.127(3) . ?
N2 H2A 0.8600 . ?
N3 Ag1 2.157(3) 3_567 ?
Ag1 N3 2.157(3) 3_567 ?
F1 P1 1.594(3) . ?
F2 P1 1.553(3) . ?
F3 P1 1.616(3) . ?
F4 P1 1.592(3) . ?
F5 P1 1.586(3) . ?
F6 P1 1.558(3) . ?
