#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:53:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179082 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/44/4304458.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_4304458
loop_
_publ_author_name
'Domingo Salazar-Mendoza'
'Stéphane A. Baudron'
'Mir Wais Hosseini'
_publ_contact_author
; Prof Mir Wais Hosseini
  Laboratoire de Chimie de Coordination Organique, 
  UMR CNRS 7140, Université Louis Pasteur,
  F-67000 Strasbourg, France 
;
_publ_contact_author_email       hosseini@chimie.u-strasbg.fr
_publ_contact_author_fax         '33 3 90 24 13 23'
_publ_section_title
;
Many Faces of Dipyrrins: from Hydrogen-Bonded Networks to Homo- and
Heteronuclear Metallamacrocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              766
_journal_page_last               768
_journal_paper_doi               10.1021/ic701949k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C32 H22 Ag2 N6, 2(B F4)'
_chemical_formula_sum            'C32 H22 Ag2 B2 F8 N6'
_chemical_formula_weight         879.92
_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                118.576(2)
_cell_angle_beta                 100.160(3)
_cell_angle_gamma                108.078(3)
_cell_formula_units_Z            1
_cell_length_a                   9.9210(6)
_cell_length_b                   10.0826(4)
_cell_length_c                   10.1108(4)
_cell_measurement_reflns_used    1752
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      2.39
_cell_volume                     777.80(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8618
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.8555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       platelet
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0339
_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)+(0.0451P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                2742
_reflns_number_total             3388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701949k-file002_3.cif
_cod_data_source_block           compound4
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        777.79(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4304458
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 0.2875(4) -0.0057(4) 0.0605(4) 0.0265(7) Uani 1 1 d . . .
H1 H 0.2694 -0.0769 -0.0491 0.032 Uiso 1 1 calc R . .
C2 C 0.3774(4) -0.0033(4) 0.1894(4) 0.0279(8) Uani 1 1 d . . .
H2 H 0.4284 -0.0689 0.1797 0.033 Uiso 1 1 calc R . .
C3 C 0.3734(3) 0.1130(4) 0.3279(4) 0.0232(7) Uani 1 1 d . . .
H3 H 0.4201 0.1414 0.4322 0.028 Uiso 1 1 calc R . .
C4 C 0.2843(3) 0.1852(4) 0.2857(4) 0.0193(7) Uani 1 1 d . . .
C5 C 0.2623(3) 0.3215(4) 0.3877(4) 0.0202(7) Uani 1 1 d . . .
C6 C 0.2971(3) 0.3931(4) 0.5580(4) 0.0188(6) Uani 1 1 d . . .
C7 C 0.3459(3) 0.5605(4) 0.6835(4) 0.0198(7) Uani 1 1 d . . .
H7 H 0.3544 0.6483 0.6715 0.024 Uiso 1 1 calc R . .
C8 C 0.3802(3) 0.5744(4) 0.8305(4) 0.0272(8) Uani 1 1 d . . .
H8 H 0.4182 0.6734 0.9343 0.033 Uiso 1 1 calc R . .
C9 C 0.3475(4) 0.4155(4) 0.7941(4) 0.0271(8) Uani 1 1 d . . .
H9 H 0.3566 0.3875 0.8693 0.033 Uiso 1 1 calc R . .
C10 C 0.2078(3) 0.4135(4) 0.3285(4) 0.0187(6) Uani 1 1 d . . .
C11 C 0.2979(3) 0.5003(4) 0.2763(4) 0.0239(7) Uani 1 1 d . . .
H11 H 0.3883 0.4937 0.2705 0.029 Uiso 1 1 calc R . .
C12 C 0.2530(4) 0.5953(4) 0.2337(4) 0.0254(7) Uani 1 1 d . . .
H12 H 0.3139 0.6545 0.2011 0.031 Uiso 1 1 calc R . .
C13 C 0.1164(3) 0.6026(4) 0.2395(4) 0.0218(7) Uani 1 1 d . . .
C14 C 0.0251(3) 0.5142(4) 0.2886(4) 0.0256(8) Uani 1 1 d . . .
H14 H -0.0676 0.5170 0.2899 0.031 Uiso 1 1 calc R . .
C15 C 0.0718(3) 0.4233(4) 0.3351(4) 0.0223(7) Uani 1 1 d . . .
H15 H 0.0123 0.3676 0.3713 0.027 Uiso 1 1 calc R . .
C16 C 0.0639(4) 0.6968(4) 0.1899(4) 0.0243(7) Uani 1 1 d . . .
Ag1 Ag 0.09357(3) 0.14656(3) -0.03287(3) 0.02952(10) Uani 1 1 d . . .
N1 N 0.2331(3) 0.1057(3) 0.1162(3) 0.0230(6) Uani 1 1 d . . .
N2 N 0.2998(3) 0.3062(3) 0.6304(3) 0.0230(6) Uani 1 1 d . . .
H2A H 0.2746 0.1999 0.5796 0.028 Uiso 1 1 d R . .
N3 N 0.0177(3) 0.7640(4) 0.1464(4) 0.0287(7) Uani 1 1 d . . .
B1 B 0.7781(5) 0.0432(5) 0.3386(5) 0.0319(9) Uani 1 1 d . . .
F1 F 0.7555(4) 0.0285(3) 0.4605(3) 0.0704(9) Uani 1 1 d . . .
F2 F 0.7524(2) 0.1730(3) 0.3457(3) 0.0405(6) Uani 1 1 d . . .
F3 F 0.9280(3) 0.0793(3) 0.3518(4) 0.0721(9) Uani 1 1 d . . .
F4 F 0.6801(3) -0.1089(3) 0.1887(3) 0.0449(6) 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'
Ag Ag -0.8971 1.1015 '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'
F F 0.0171 0.0103 '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'
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 111.7(3) . . ?
N1 C1 H1 124.2 . . ?
C2 C1 H1 124.2 . . ?
C3 C2 C1 106.2(3) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
C5 C4 N1 122.7(3) . . ?
C5 C4 C3 128.9(3) . . ?
N1 C4 C3 108.0(3) . . ?
C4 C5 C6 124.1(3) . . ?
C4 C5 C10 121.5(3) . . ?
C6 C5 C10 114.3(3) . . ?
C7 C6 N2 106.5(3) . . ?
C7 C6 C5 128.3(3) . . ?
N2 C6 C5 125.0(3) . . ?
C6 C7 C8 108.1(3) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
C9 C8 C7 107.5(3) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
N2 C9 C8 108.7(3) . . ?
N2 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
C15 C10 C11 119.2(3) . . ?
C15 C10 C5 120.2(3) . . ?
C11 C10 C5 120.4(3) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 C16 120.9(3) . . ?
C14 C13 C16 118.9(3) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
N3 C16 C13 177.2(3) . . ?
N3 Ag1 N1 169.29(10) 2_565 . ?
C1 N1 C4 106.4(3) . . ?
C1 N1 Ag1 124.6(2) . . ?
C4 N1 Ag1 129.0(2) . . ?
C9 N2 C6 109.2(3) . . ?
C9 N2 H2A 125.3 . . ?
C6 N2 H2A 125.5 . . ?
C16 N3 Ag1 171.3(3) . 2_565 ?
F1 B1 F2 111.2(4) . . ?
F1 B1 F3 110.3(4) . . ?
F2 B1 F3 107.6(3) . . ?
F1 B1 F4 109.4(3) . . ?
F2 B1 F4 109.8(3) . . ?
F3 B1 F4 108.5(4) . . ?
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 1.322(4) . ?
C1 C2 1.429(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.347(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.434(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 N1 1.401(4) . ?
C5 C6 1.432(5) . ?
C5 C10 1.496(4) . ?
C6 C7 1.386(4) . ?
C6 N2 1.388(4) . ?
C7 C8 1.392(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(5) . ?
C8 H8 0.9300 . ?
C9 N2 1.354(4) . ?
C9 H9 0.9300 . ?
C10 C15 1.393(4) . ?
C10 C11 1.402(4) . ?
C11 C12 1.376(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(5) . ?
C13 C16 1.447(4) . ?
C14 C15 1.369(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N3 1.126(4) . ?
Ag1 N3 2.125(3) 2_565 ?
Ag1 N1 2.138(3) . ?
N2 H2A 0.8590 . ?
N3 Ag1 2.125(3) 2_565 ?
B1 F1 1.358(5) . ?
B1 F2 1.381(4) . ?
B1 F3 1.382(5) . ?
B1 F4 1.387(5) . ?
