#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:22:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179840 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/36/7013617.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_7013617
loop_
_publ_author_name
'Dong, Yu-Bin'
'Ma, Jian-Ping'
'Jin, Guo-Xia'
'Huang, Ru-Qi'
'Smith, Mark D.'
_publ_section_title
;
 New Ag(i) inorganic?organic coordination polymers and M(ii) (M =
 Co(ii) and Mn(ii)) molecular complexes generated from a new type of
 fulvene ligand
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4324
_journal_paper_doi               10.1039/b310591c
_journal_year                    2003
_chemical_formula_sum            'C44 H38 Ag0.5 F6 N2 O2 Sb'
_chemical_formula_weight         1412.89
_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                108.439(5)
_cell_angle_beta                 94.268(6)
_cell_angle_gamma                94.948(6)
_cell_formula_units_Z            1
_cell_length_a                   8.148(3)
_cell_length_b                   13.607(4)
_cell_length_c                   15.390(5)
_cell_measurement_reflns_used    869
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.462
_cell_measurement_theta_min      2.524
_cell_volume                     1603.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.1916
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8529
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.9442
_exptl_absorpt_correction_T_min  0.7830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460.5
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5603
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.1958
_refine_ls_R_factor_gt           0.0620
_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)+(0.0894P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                1792
_reflns_number_total             5603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310591c.txt
_cod_data_source_block           4
_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_sg_symbol_H-M      p-1
_cod_database_code               7013617
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
Sb1 Sb 0.5000 0.5000 0.5000 0.1191(6) Uani 1 2 d SD . .
Ag1 Ag 1.5000 1.0000 0.5000 0.1323(7) Uani 1 2 d S . .
F1 F 0.7006(10) 0.5276(7) 0.5599(8) 0.275(6) Uani 1 1 d D . .
F2 F 0.4777(13) 0.3647(6) 0.5035(7) 0.254(6) Uani 1 1 d D . .
F3 F 0.5798(17) 0.4509(10) 0.3903(6) 0.313(7) Uani 1 1 d D . .
N1 N 1.2123(10) 1.0616(6) 0.5364(5) 0.081(2) Uani 1 1 d . . .
N2 N 0.5103(10) 0.9289(6) -0.3905(5) 0.083(3) Uani 1 1 d . . .
O1 O 0.8214(8) 1.1694(4) 0.1647(3) 0.0769(19) Uani 1 1 d . . .
O2 O 0.7783(8) 1.0694(4) 0.0001(3) 0.0777(19) Uani 1 1 d . . .
H2 H 0.7888 1.1063 0.0543 0.116 Uiso 1 1 calc R . .
C1 C 0.8232(10) 1.1071(7) 0.2096(5) 0.051(2) Uani 1 1 d . . .
C2 C 0.7679(10) 0.9985(6) 0.1698(5) 0.049(2) Uani 1 1 d . . .
C3 C 0.7259(9) 0.9295(6) 0.2170(5) 0.047(2) Uani 1 1 d . . .
H3 H 0.7385 0.9463 0.2807 0.056 Uiso 1 1 calc R . .
C4 C 0.6613(9) 0.8305(6) 0.1546(5) 0.0442(19) Uani 1 1 d . . .
C5 C 0.6669(9) 0.8363(6) 0.0675(5) 0.050(2) Uani 1 1 d . . .
H5 H 0.6341 0.7812 0.0134 0.060 Uiso 1 1 calc R . .
C6 C 0.7301(9) 0.9388(6) 0.0717(5) 0.047(2) Uani 1 1 d . . .
C7 C 0.7447(10) 0.9718(7) -0.0052(5) 0.055(2) Uani 1 1 d . . .
C8 C 0.8816(10) 1.1549(6) 0.3087(5) 0.050(2) Uani 1 1 d . . .
C9 C 0.9774(9) 1.1043(6) 0.3571(5) 0.053(2) Uani 1 1 d . . .
H9 H 0.9978 1.0360 0.3283 0.063 Uiso 1 1 calc R . .
C10 C 1.0410(10) 1.1552(7) 0.4468(5) 0.053(2) Uani 1 1 d . . .
C11 C 1.0185(12) 1.2589(7) 0.4901(6) 0.076(3) Uani 1 1 d . . .
H11 H 1.0665 1.2942 0.5499 0.091 Uiso 1 1 calc R . .
C12 C 0.9249(13) 1.3075(7) 0.4431(6) 0.080(3) Uani 1 1 d . . .
H12 H 0.9053 1.3760 0.4719 0.096 Uiso 1 1 calc R . .
C13 C 0.8595(11) 1.2569(7) 0.3541(6) 0.068(3) Uani 1 1 d . . .
H13 H 0.7980 1.2925 0.3231 0.081 Uiso 1 1 calc R . .
C14 C 1.1390(11) 1.1032(7) 0.4964(5) 0.061(2) Uani 1 1 d . . .
C15 C 0.7254(10) 0.8995(7) -0.1009(5) 0.055(2) Uani 1 1 d . . .
C16 C 0.6485(9) 0.9315(6) -0.1691(5) 0.051(2) Uani 1 1 d . . .
H16 H 0.6077 0.9959 -0.1537 0.062 Uiso 1 1 calc R . .
C17 C 0.6326(10) 0.8678(6) -0.2598(5) 0.051(2) Uani 1 1 d . . .
C18 C 0.6933(11) 0.7709(7) -0.2837(5) 0.067(3) Uani 1 1 d . . .
H18 H 0.6805 0.7274 -0.3446 0.080 Uiso 1 1 calc R . .
C19 C 0.7726(12) 0.7408(7) -0.2154(6) 0.075(3) Uani 1 1 d . . .
H19 H 0.8159 0.6772 -0.2306 0.089 Uiso 1 1 calc R . .
C20 C 0.7879(11) 0.8041(7) -0.1254(6) 0.067(3) Uani 1 1 d . . .
H20 H 0.8410 0.7827 -0.0800 0.080 Uiso 1 1 calc R . .
C21 C 0.5606(11) 0.9020(6) -0.3328(6) 0.059(2) Uani 1 1 d . . .
C22 C 0.5976(10) 0.7372(6) 0.1818(5) 0.052(2) Uani 1 1 d . . .
C23 C 0.4498(10) 0.7693(6) 0.2364(5) 0.052(2) Uani 1 1 d . . .
C24 C 0.3208(11) 0.8041(6) 0.1958(6) 0.063(2) Uani 1 1 d . . .
H24 H 0.3263 0.8078 0.1368 0.076 Uiso 1 1 calc R . .
C25 C 0.1834(12) 0.8337(7) 0.2405(8) 0.083(3) Uani 1 1 d . . .
H25 H 0.0974 0.8566 0.2115 0.099 Uiso 1 1 calc R . .
C26 C 0.1744(14) 0.8294(8) 0.3262(9) 0.094(3) Uani 1 1 d . . .
H26 H 0.0814 0.8486 0.3562 0.112 Uiso 1 1 calc R . .
C27 C 0.3018(17) 0.7969(9) 0.3692(7) 0.096(4) Uani 1 1 d . . .
H27 H 0.2971 0.7968 0.4294 0.116 Uiso 1 1 calc R . .
C28 C 0.4373(12) 0.7642(7) 0.3238(6) 0.068(3) Uani 1 1 d . . .
H28 H 0.5204 0.7385 0.3522 0.081 Uiso 1 1 calc R . .
C29 C 0.7365(11) 0.7109(7) 0.2401(6) 0.077(3) Uani 1 1 d . . .
H29A H 0.6971 0.6520 0.2575 0.115 Uiso 1 1 calc R . .
H29B H 0.7707 0.7697 0.2945 0.115 Uiso 1 1 calc R . .
H29C H 0.8289 0.6944 0.2050 0.115 Uiso 1 1 calc R . .
C30 C 0.5417(11) 0.6407(6) 0.0971(5) 0.073(3) Uani 1 1 d . . .
H30A H 0.5025 0.5834 0.1167 0.109 Uiso 1 1 calc R . .
H30B H 0.6336 0.6226 0.0619 0.109 Uiso 1 1 calc R . .
H30C H 0.4542 0.6557 0.0596 0.109 Uiso 1 1 calc R . .
C31 C 0.167(2) 0.5805(16) 0.835(2) 0.210(16) Uani 1 1 d D . .
C32 C 0.084(4) 0.594(2) 0.9123(18) 0.28(2) Uani 1 1 d D . .
H32 H 0.1408 0.6352 0.9684 0.337 Uiso 1 1 calc R . .
C33 C -0.073(4) 0.553(4) 0.9145(18) 0.33(3) Uani 1 1 d D . .
H33 H -0.1258 0.5638 0.9679 0.401 Uiso 1 1 calc R . .
C34 C -0.145(3) 0.495(2) 0.828(2) 0.27(2) Uani 1 1 d D . .
H34 H -0.2532 0.4632 0.8217 0.323 Uiso 1 1 calc R . .
C35 C -0.067(3) 0.4797(11) 0.7509(15) 0.196(12) Uani 1 1 d D . .
H35 H -0.1254 0.4387 0.6951 0.235 Uiso 1 1 calc R . .
C36 C 0.083(3) 0.5185(14) 0.7494(13) 0.154(6) Uani 1 1 d D . .
H36 H 0.1330 0.5060 0.6950 0.185 Uiso 1 1 calc R . .
C37 C 0.313(4) 0.6111(18) 0.8361(17) 0.316(17) Uani 1 1 d . . .
H37A H 0.3451 0.5873 0.7748 0.474 Uiso 1 1 calc R . .
H37B H 0.3797 0.5840 0.8753 0.474 Uiso 1 1 calc R . .
H37C H 0.3290 0.6859 0.8592 0.474 Uiso 1 1 calc R . .
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'
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'
F F 0.0171 0.0103 '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
F1 Sb1 F1 180.000(1) . 2_666 ?
F1 Sb1 F3 87.9(5) . 2_666 ?
F1 Sb1 F3 92.1(5) 2_666 2_666 ?
F1 Sb1 F3 92.1(5) . . ?
F1 Sb1 F3 87.9(5) 2_666 . ?
F3 Sb1 F3 180.0(3) 2_666 . ?
F1 Sb1 F2 87.6(4) . 2_666 ?
F1 Sb1 F2 92.4(4) 2_666 2_666 ?
F3 Sb1 F2 88.0(5) 2_666 2_666 ?
F3 Sb1 F2 92.0(5) . 2_666 ?
F1 Sb1 F2 92.4(4) . . ?
F1 Sb1 F2 87.6(4) 2_666 . ?
F3 Sb1 F2 92.0(5) 2_666 . ?
F3 Sb1 F2 88.0(5) . . ?
F2 Sb1 F2 180.000(2) 2_666 . ?
N2 Ag1 N2 180.000(2) 1_656 2_775 ?
N2 Ag1 N1 92.5(3) 1_656 . ?
N2 Ag1 N1 87.5(3) 2_775 . ?
N2 Ag1 N1 87.5(3) 1_656 2_876 ?
N2 Ag1 N1 92.5(3) 2_775 2_876 ?
N1 Ag1 N1 180.0(3) . 2_876 ?
C14 N1 Ag1 124.6(7) . . ?
C21 N2 Ag1 160.8(8) . 1_454 ?
O1 C1 C2 123.1(7) . . ?
O1 C1 C8 115.1(7) . . ?
C2 C1 C8 121.8(7) . . ?
C3 C2 C1 126.6(7) . . ?
C3 C2 C6 105.9(7) . . ?
C1 C2 C6 127.3(7) . . ?
C2 C3 C4 110.7(6) . . ?
C5 C4 C3 107.0(7) . . ?
C5 C4 C22 127.8(7) . . ?
C3 C4 C22 125.2(7) . . ?
C4 C5 C6 110.3(7) . . ?
C7 C6 C5 124.6(7) . . ?
C7 C6 C2 129.4(8) . . ?
C5 C6 C2 106.0(6) . . ?
O2 C7 C6 123.6(7) . . ?
O2 C7 C15 112.9(6) . . ?
C6 C7 C15 123.4(8) . . ?
C13 C8 C9 117.3(7) . . ?
C13 C8 C1 120.0(7) . . ?
C9 C8 C1 122.3(7) . . ?
C10 C9 C8 120.2(7) . . ?
C9 C10 C11 121.0(8) . . ?
C9 C10 C14 120.2(8) . . ?
C11 C10 C14 118.8(8) . . ?
C12 C11 C10 118.6(8) . . ?
C11 C12 C13 120.7(8) . . ?
C12 C13 C8 122.1(8) . . ?
N1 C14 C10 178.2(10) . . ?
C20 C15 C16 119.2(7) . . ?
C20 C15 C7 122.7(7) . . ?
C16 C15 C7 118.1(7) . . ?
C17 C16 C15 120.0(7) . . ?
C16 C17 C18 120.5(7) . . ?
C16 C17 C21 120.9(7) . . ?
C18 C17 C21 118.5(7) . . ?
C19 C18 C17 119.0(7) . . ?
C20 C19 C18 120.4(8) . . ?
C19 C20 C15 121.0(7) . . ?
N2 C21 C17 177.5(10) . . ?
C4 C22 C29 109.0(7) . . ?
C4 C22 C30 111.7(6) . . ?
C29 C22 C30 108.3(6) . . ?
C4 C22 C23 106.4(6) . . ?
C29 C22 C23 111.6(6) . . ?
C30 C22 C23 109.8(7) . . ?
C24 C23 C28 117.7(8) . . ?
C24 C23 C22 118.5(7) . . ?
C28 C23 C22 123.8(8) . . ?
C23 C24 C25 121.8(8) . . ?
C26 C25 C24 119.7(10) . . ?
C25 C26 C27 120.1(10) . . ?
C26 C27 C28 120.4(9) . . ?
C23 C28 C27 120.2(9) . . ?
C37 C31 C32 125(3) . . ?
C37 C31 C36 117(3) . . ?
C32 C31 C36 118(2) . . ?
C33 C32 C31 127(3) . . ?
C32 C33 C34 111(3) . . ?
C35 C34 C33 123.7(19) . . ?
C36 C35 C34 124.6(16) . . ?
C35 C36 C31 116.0(17) . . ?
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
Sb1 F1 1.764(7) . ?
Sb1 F1 1.764(7) 2_666 ?
Sb1 F3 1.801(8) 2_666 ?
Sb1 F3 1.801(8) . ?
Sb1 F2 1.853(7) 2_666 ?
Sb1 F2 1.853(7) . ?
Ag1 N2 2.192(7) 1_656 ?
Ag1 N2 2.192(7) 2_775 ?
Ag1 N1 2.597(8) . ?
Ag1 N1 2.597(8) 2_876 ?
N1 C14 1.131(9) . ?
N2 C21 1.127(9) . ?
N2 Ag1 2.192(7) 1_454 ?
O1 C1 1.252(8) . ?
O2 C7 1.308(8) . ?
C1 C2 1.426(10) . ?
C1 C8 1.479(10) . ?
C2 C3 1.392(9) . ?
C2 C6 1.465(9) . ?
C3 C4 1.413(10) . ?
C4 C5 1.371(9) . ?
C4 C22 1.521(10) . ?
C5 C6 1.425(10) . ?
C6 C7 1.402(9) . ?
C7 C15 1.478(10) . ?
C8 C13 1.376(10) . ?
C8 C9 1.404(9) . ?
C9 C10 1.370(10) . ?
C10 C11 1.391(10) . ?
C10 C14 1.440(11) . ?
C11 C12 1.360(10) . ?
C12 C13 1.367(11) . ?
C15 C20 1.386(10) . ?
C15 C16 1.386(9) . ?
C16 C17 1.381(9) . ?
C17 C18 1.397(10) . ?
C17 C21 1.449(11) . ?
C18 C19 1.381(10) . ?
C19 C20 1.371(10) . ?
C22 C29 1.529(10) . ?
C22 C30 1.535(10) . ?
C22 C23 1.535(10) . ?
C23 C24 1.376(10) . ?
C23 C28 1.380(10) . ?
C24 C25 1.380(12) . ?
C25 C26 1.346(12) . ?
C26 C27 1.369(13) . ?
C27 C28 1.381(13) . ?
C31 C37 1.22(3) . ?
C31 C32 1.387(17) . ?
C31 C36 1.404(16) . ?
C32 C33 1.356(19) . ?
C33 C34 1.375(18) . ?
C34 C35 1.353(16) . ?
C35 C36 1.297(14) . ?
