#------------------------------------------------------------------------------
#$Date: 2018-10-29 09:33:49 +0200 (Mon, 29 Oct 2018) $
#$Revision: 211691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/36/7013616.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_7013616
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            'C68 H54 Ag F6 N4 O4 P'
_chemical_formula_weight         1243.99
_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                103.007(6)
_cell_angle_beta                 94.673(6)
_cell_angle_gamma                94.643(6)
_cell_formula_units_Z            1
_cell_length_a                   8.209(3)
_cell_length_b                   11.951(4)
_cell_length_c                   15.384(5)
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.418
_cell_measurement_theta_min      2.503
_cell_volume                     1458.0(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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.1689
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8470
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.9443
_exptl_absorpt_correction_T_min  0.8778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             374.5
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.740
_refine_ls_R_factor_all          0.1804
_refine_ls_R_factor_gt           0.0510
_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)+(0.0407P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                1868
_reflns_number_total             5773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310591c.txt
_cod_data_source_block           3
_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 

2018-10-16
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_sum            'C37 H30 Ag0.5 F6 N2 O2 P'
_cod_original_cell_volume        1458.0(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013616
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
Ag1 Ag 1.0000 0.0000 1.0000 0.1357(4) Uani 1 2 d S . .
F1 F 0.0137(5) 0.6330(3) 0.0252(2) 0.1581(16) Uani 1 1 d . . .
F2 F 0.0965(5) 0.5018(4) -0.0822(3) 0.1697(16) Uani 1 1 d . . .
F3 F 0.1599(4) 0.4977(3) 0.0608(2) 0.1379(13) Uani 1 1 d . . .
N1 N 0.9964(5) 0.0830(3) 0.8864(2) 0.0757(12) Uani 1 1 d . . .
N2 N 0.2889(5) -0.0726(4) -0.0265(3) 0.0917(14) Uani 1 1 d . . .
O1 O 0.7245(4) -0.0769(3) 0.51254(18) 0.0807(10) Uani 1 1 d . . .
H1 H 0.7137 -0.1191 0.4620 0.121 Uiso 1 1 calc R . .
O2 O 0.6802(4) -0.1919(2) 0.35599(18) 0.0738(9) Uani 1 1 d . . .
P1 P 0.0000 0.5000 0.0000 0.0856(7) Uani 1 2 d S . .
C1 C 0.7571(5) 0.0291(4) 0.5076(3) 0.0563(12) Uani 1 1 d . . .
C2 C 0.7694(5) 0.0626(3) 0.4266(3) 0.0506(11) Uani 1 1 d . . .
C3 C 0.8315(5) 0.1761(3) 0.4217(3) 0.0503(11) Uani 1 1 d . . .
H3 H 0.8659 0.2372 0.4708 0.060 Uiso 1 1 calc R . .
C4 C 0.8326(5) 0.1811(3) 0.3328(3) 0.0474(11) Uani 1 1 d . . .
C5 C 0.7717(5) 0.0714(4) 0.2801(3) 0.0516(11) Uani 1 1 d . . .
H5 H 0.7599 0.0522 0.2178 0.062 Uiso 1 1 calc R . .
C6 C 0.7312(5) -0.0054(4) 0.3334(3) 0.0488(11) Uani 1 1 d . . .
C7 C 0.6786(5) -0.1242(4) 0.3035(3) 0.0532(11) Uani 1 1 d . . .
C8 C 0.7784(5) 0.1110(4) 0.5961(3) 0.0530(12) Uani 1 1 d . . .
C9 C 0.8565(5) 0.0791(4) 0.6678(3) 0.0524(11) Uani 1 1 d . . .
H9 H 0.8983 0.0078 0.6596 0.063 Uiso 1 1 calc R . .
C10 C 0.8732(5) 0.1517(4) 0.7514(3) 0.0518(12) Uani 1 1 d . . .
C11 C 0.8117(6) 0.2581(4) 0.7655(3) 0.0668(13) Uani 1 1 d . . .
H11 H 0.8257 0.3076 0.8222 0.080 Uiso 1 1 calc R . .
C12 C 0.7301(6) 0.2895(4) 0.6950(3) 0.0716(14) Uani 1 1 d . . .
H12 H 0.6870 0.3603 0.7040 0.086 Uiso 1 1 calc R . .
C13 C 0.7116(5) 0.2169(5) 0.6109(3) 0.0697(14) Uani 1 1 d . . .
H13 H 0.6543 0.2384 0.5636 0.084 Uiso 1 1 calc R . .
C14 C 0.9447(6) 0.1153(4) 0.8265(3) 0.0630(13) Uani 1 1 d . . .
C15 C 0.6205(5) -0.1771(4) 0.2086(3) 0.0513(11) Uani 1 1 d . . .
C16 C 0.5245(5) -0.1209(4) 0.1568(3) 0.0570(12) Uani 1 1 d . . .
H16 H 0.5014 -0.0457 0.1801 0.068 Uiso 1 1 calc R . .
C17 C 0.4636(5) -0.1780(4) 0.0701(3) 0.0564(12) Uani 1 1 d . . .
C18 C 0.4970(6) -0.2890(5) 0.0340(3) 0.0734(14) Uani 1 1 d . . .
H18 H 0.4565 -0.3259 -0.0245 0.088 Uiso 1 1 calc R . .
C19 C 0.5917(7) -0.3446(4) 0.0861(4) 0.0824(16) Uani 1 1 d . . .
H19 H 0.6149 -0.4198 0.0629 0.099 Uiso 1 1 calc R . .
C20 C 0.6508(6) -0.2888(4) 0.1716(3) 0.0676(14) Uani 1 1 d . . .
H20 H 0.7137 -0.3273 0.2062 0.081 Uiso 1 1 calc R . .
C21 C 0.3639(6) -0.1194(4) 0.0166(3) 0.0649(13) Uani 1 1 d . . .
C22 C 0.8990(5) 0.2816(3) 0.2962(3) 0.0528(11) Uani 1 1 d . . .
C23 C 1.0451(5) 0.2451(3) 0.2456(3) 0.0501(11) Uani 1 1 d . . .
C24 C 1.1731(6) 0.2005(3) 0.2876(3) 0.0583(12) Uani 1 1 d . . .
H24 H 1.1667 0.1934 0.3462 0.070 Uiso 1 1 calc R . .
C25 C 1.3085(6) 0.1666(4) 0.2455(4) 0.0706(14) Uani 1 1 d . . .
H25 H 1.3920 0.1372 0.2755 0.085 Uiso 1 1 calc R . .
C26 C 1.3195(6) 0.1764(4) 0.1596(4) 0.0823(15) Uani 1 1 d . . .
H26 H 1.4097 0.1526 0.1302 0.099 Uiso 1 1 calc R . .
C27 C 1.1973(8) 0.2213(4) 0.1170(3) 0.0817(15) Uani 1 1 d . . .
H27 H 1.2063 0.2297 0.0589 0.098 Uiso 1 1 calc R . .
C28 C 1.0606(6) 0.2546(4) 0.1588(3) 0.0667(13) Uani 1 1 d . . .
H28 H 0.9780 0.2839 0.1281 0.080 Uiso 1 1 calc R . .
C29 C 0.7574(5) 0.3091(4) 0.2344(3) 0.0790(15) Uani 1 1 d . . .
H29A H 0.7943 0.3729 0.2102 0.118 Uiso 1 1 calc R . .
H29B H 0.6665 0.3287 0.2684 0.118 Uiso 1 1 calc R . .
H29C H 0.7233 0.2427 0.1863 0.118 Uiso 1 1 calc R . .
C30 C 0.9540(6) 0.3870(3) 0.3742(3) 0.0671(13) Uani 1 1 d . . .
H30A H 0.8626 0.4042 0.4095 0.080 Uiso 1 1 calc R . .
H30B H 1.0417 0.3678 0.4128 0.080 Uiso 1 1 calc R . .
C31 C 1.0129(8) 0.4922(5) 0.3437(4) 0.148(3) Uani 1 1 d . . .
H31A H 1.0459 0.5548 0.3949 0.221 Uiso 1 1 calc R . .
H31B H 0.9257 0.5131 0.3068 0.221 Uiso 1 1 calc R . .
H31C H 1.1047 0.4763 0.3096 0.221 Uiso 1 1 calc R . .
C32 C 0.5407(8) 0.5497(8) 0.4313(6) 0.108(2) Uani 1 1 d . . .
H32 H 0.5673 0.5829 0.3844 0.130 Uiso 1 1 calc R . .
C33 C 0.4576(9) 0.4426(8) 0.4141(5) 0.121(2) Uani 1 1 d . . .
H33 H 0.4284 0.4022 0.3550 0.145 Uiso 1 1 calc R . .
C34 C 0.4161(8) 0.3928(5) 0.4832(8) 0.122(3) Uani 1 1 d . . .
H34 H 0.3585 0.3198 0.4705 0.146 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'
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'
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 Ag1 N1 180.000(1) . 2_757 ?
N1 Ag1 N2 86.79(14) . 2_656 ?
N1 Ag1 N2 93.21(14) 2_757 2_656 ?
N1 Ag1 N2 93.21(14) . 1_656 ?
N1 Ag1 N2 86.79(14) 2_757 1_656 ?
N2 Ag1 N2 180.00(18) 2_656 1_656 ?
C14 N1 Ag1 159.0(4) . . ?
C21 N2 Ag1 127.1(4) . 1_454 ?
F1 P1 F1 180.0 . 2_565 ?
F1 P1 F2 89.2(2) . 2_565 ?
F1 P1 F2 90.8(2) 2_565 2_565 ?
F1 P1 F2 90.8(2) . . ?
F1 P1 F2 89.2(2) 2_565 . ?
F2 P1 F2 180.0(3) 2_565 . ?
F1 P1 F3 88.00(17) . 2_565 ?
F1 P1 F3 92.00(17) 2_565 2_565 ?
F2 P1 F3 92.0(2) 2_565 2_565 ?
F2 P1 F3 88.0(2) . 2_565 ?
F1 P1 F3 92.00(17) . . ?
F1 P1 F3 88.00(17) 2_565 . ?
F2 P1 F3 88.0(2) 2_565 . ?
F2 P1 F3 92.0(2) . . ?
F3 P1 F3 180.0(3) 2_565 . ?
O1 C1 C2 123.5(4) . . ?
O1 C1 C8 112.9(4) . . ?
C2 C1 C8 123.6(4) . . ?
C1 C2 C3 123.3(4) . . ?
C1 C2 C6 129.9(4) . . ?
C3 C2 C6 106.7(3) . . ?
C4 C3 C2 109.5(4) . . ?
C3 C4 C5 107.4(3) . . ?
C3 C4 C22 127.6(4) . . ?
C5 C4 C22 124.8(4) . . ?
C6 C5 C4 111.4(4) . . ?
C5 C6 C7 126.8(4) . . ?
C5 C6 C2 105.0(3) . . ?
C7 C6 C2 128.0(4) . . ?
O2 C7 C6 122.1(4) . . ?
O2 C7 C15 116.1(4) . . ?
C6 C7 C15 121.8(4) . . ?
C9 C8 C13 118.7(4) . . ?
C9 C8 C1 119.0(4) . . ?
C13 C8 C1 122.1(4) . . ?
C10 C9 C8 120.3(4) . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 C14 120.1(4) . . ?
C11 C10 C14 118.8(4) . . ?
C12 C11 C10 119.2(4) . . ?
C11 C12 C13 120.4(4) . . ?
C12 C13 C8 120.4(4) . . ?
N1 C14 C10 177.1(5) . . ?
C20 C15 C16 118.4(4) . . ?
C20 C15 C7 119.6(4) . . ?
C16 C15 C7 121.8(4) . . ?
C17 C16 C15 119.3(4) . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 C21 119.5(4) . . ?
C16 C17 C21 119.1(5) . . ?
C17 C18 C19 119.0(4) . . ?
C20 C19 C18 119.7(5) . . ?
C19 C20 C15 122.2(4) . . ?
N2 C21 C17 178.2(5) . . ?
C4 C22 C23 108.0(3) . . ?
C4 C22 C30 109.6(3) . . ?
C23 C22 C30 109.9(4) . . ?
C4 C22 C29 106.9(3) . . ?
C23 C22 C29 112.2(3) . . ?
C30 C22 C29 110.1(3) . . ?
C28 C23 C24 116.7(4) . . ?
C28 C23 C22 123.6(4) . . ?
C24 C23 C22 119.8(4) . . ?
C25 C24 C23 122.4(4) . . ?
C26 C25 C24 119.4(4) . . ?
C25 C26 C27 119.6(5) . . ?
C26 C27 C28 121.1(5) . . ?
C27 C28 C23 120.8(4) . . ?
C31 C30 C22 113.1(4) . . ?
C34 C32 C33 119.2(6) 2_666 . ?
C32 C33 C34 121.0(6) . . ?
C32 C34 C33 119.8(6) 2_666 . ?
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
Ag1 N1 2.193(4) . ?
Ag1 N1 2.193(4) 2_757 ?
Ag1 N2 2.622(4) 2_656 ?
Ag1 N2 2.622(4) 1_656 ?
F1 P1 1.542(3) . ?
F2 P1 1.549(4) . ?
F3 P1 1.555(3) . ?
N1 C14 1.141(4) . ?
N2 C21 1.136(5) . ?
N2 Ag1 2.622(4) 1_454 ?
O1 C1 1.293(4) . ?
O2 C7 1.265(4) . ?
P1 F1 1.542(3) 2_565 ?
P1 F2 1.549(4) 2_565 ?
P1 F3 1.555(3) 2_565 ?
C1 C2 1.401(5) . ?
C1 C8 1.475(5) . ?
C2 C3 1.431(5) . ?
C2 C6 1.475(5) . ?
C3 C4 1.383(5) . ?
C4 C5 1.405(5) . ?
C4 C22 1.519(5) . ?
C5 C6 1.400(5) . ?
C6 C7 1.410(5) . ?
C7 C15 1.477(5) . ?
C8 C9 1.374(5) . ?
C8 C13 1.400(5) . ?
C9 C10 1.369(5) . ?
C10 C11 1.384(5) . ?
C10 C14 1.423(5) . ?
C11 C12 1.368(5) . ?
C12 C13 1.375(5) . ?
C15 C20 1.379(5) . ?
C15 C16 1.390(5) . ?
C16 C17 1.386(5) . ?
C17 C18 1.376(5) . ?
C17 C21 1.443(6) . ?
C18 C19 1.383(6) . ?
C19 C20 1.364(6) . ?
C22 C23 1.523(6) . ?
C22 C30 1.539(5) . ?
C22 C29 1.543(5) . ?
C23 C28 1.381(5) . ?
C23 C24 1.393(5) . ?
C24 C25 1.375(6) . ?
C25 C26 1.362(6) . ?
C26 C27 1.365(6) . ?
C27 C28 1.380(6) . ?
C30 C31 1.497(6) . ?
C32 C34 1.343(8) 2_666 ?
C32 C33 1.361(8) . ?
C33 C34 1.381(9) . ?
C34 C32 1.343(8) 2_666 ?
