#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:23:56 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/26/7702667.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_7702667
loop_
_publ_author_name
'Liu, Hong-Ke'
'Hu, Jun'
'Wang, Tian-Wei'
'Yu, Xiao-Lan'
'Liu, Jun'
'Kang, Beisheng'
_publ_section_title
;
 Synthesis and crystal structures of silver(i), palladium(ii), zinc(ii)
 and cobalt(ii) complexes of the ditoptic ligand
 1,3-bis(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3534
_journal_paper_doi               10.1039/b104833n
_journal_year                    2001
_chemical_formula_sum            'C38 H46 Ag2 F12 N10 P2'
_chemical_formula_weight         1148.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                98.37(3)
_cell_angle_beta                 101.74(3)
_cell_angle_gamma                102.62(3)
_cell_formula_units_Z            2
_cell_length_a                   8.799(2)
_cell_length_b                   9.907(2)
_cell_length_c                   13.853(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1130.7(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6383
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    1.028
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.075
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_obs          0.0757
_refine_ls_shift/esd_max         0.199
_refine_ls_shift/esd_mean        0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1564P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2532
_refine_ls_wR_factor_obs         0.2062
_reflns_number_observed          3157
_reflns_number_total             4748
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b104833n.txt
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.1564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1130.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702667
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.00010(7) -0.54988(6) 0.21746(4) 0.0567(3) Uani 1 d .
N4 N -0.1933(8) -0.4545(7) 0.1947(4) 0.0532(14) Uani 1 d .
N2 N -0.3552(6) -0.3169(6) 0.2170(4) 0.0450(12) Uani 1 d .
C14 C -0.4318(7) -0.2082(7) 0.4494(5) 0.0457(15) Uani 1 d .
C13 C -0.3763(10) -0.3604(9) 0.1151(5) 0.060(2) Uani 1 d .
H13A H -0.4536(10) -0.3397(9) 0.0635(5) 0.080 Uiso 1 d R
C12 C -0.2612(8) -0.0028(7) 0.5682(5) 0.049(2) Uani 1 d .
C11 C -0.3800(7) -0.1273(7) 0.5479(5) 0.0463(15) Uani 1 d .
C10 C -0.3732(8) -0.1562(7) 0.3718(5) 0.0437(14) Uani 1 d .
C9 C -0.2543(8) -0.0319(7) 0.3917(5) 0.0477(15) Uani 1 d .
C8 C -0.1966(8) 0.0424(7) 0.4915(6) 0.053(2) Uani 1 d .
H8A H -0.1119(8) 0.1276(7) 0.5073(6) 0.080 Uiso 1 d R
C7 C -0.2436(8) -0.3760(8) 0.2620(5) 0.049(2) Uani 1 d .
H7A H -0.2029(8) -0.3610(8) 0.3335(5) 0.080 Uiso 1 d R
C4 C -0.4492(9) -0.2306(8) 0.2632(5) 0.056(2) Uani 1 d .
H4A H -0.5522(9) -0.2912(8) 0.2599(5) 0.080 Uiso 1 d R
H4B H -0.4660(9) -0.1611(8) 0.2235(5) 0.080 Uiso 1 d R
C1 C -0.2797(11) -0.4454(10) 0.1021(5) 0.067(2) Uani 1 d .
H1A H -0.2677(11) -0.4876(10) 0.0381(5) 0.080 Uiso 1 d R
C17 C -0.5512(11) -0.3507(8) 0.4281(7) 0.068(2) Uani 1 d .
H17A H -0.5754(11) -0.3934(8) 0.3581(7) 0.080 Uiso 1 d R
H17B H -0.5040(11) -0.4095(8) 0.4679(7) 0.080 Uiso 1 d R
H17C H -0.6483(11) -0.3402(8) 0.4462(7) 0.080 Uiso 1 d R
C16 C -0.1991(11) 0.0895(9) 0.6731(6) 0.071(2) Uani 1 d .
H16A H -0.2528(11) 0.0447(9) 0.7183(6) 0.080 Uiso 1 d R
H16B H -0.0854(11) 0.1027(9) 0.6962(6) 0.080 Uiso 1 d R
H16C H -0.2222(11) 0.1795(9) 0.6709(6) 0.080 Uiso 1 d R
C15 C -0.1865(11) 0.0270(10) 0.3107(7) 0.069(2) Uani 1 d .
H15A H -0.2382(11) -0.0370(10) 0.2478(7) 0.080 Uiso 1 d R
H15B H -0.2073(11) 0.1175(10) 0.3073(7) 0.080 Uiso 1 d R
H15C H -0.0728(11) 0.0365(10) 0.3243(7) 0.080 Uiso 1 d R
P1 P 0.0000 -0.5000 0.5000 0.0457(5) Uani 1 d S
P2 P -0.5000 0.0000 0.0000 0.0751(9) Uani 1 d S
F3 F 0.0645(6) -0.4073(5) 0.4242(3) 0.0700(12) Uani 1 d .
F2 F -0.1437(8) -0.4285(8) 0.4971(5) 0.110(2) Uani 1 d .
F9 F -0.5492(10) -0.0116(8) 0.1036(4) 0.111(2) Uani 1 d .
F1 F 0.1057(9) -0.3840(6) 0.5934(4) 0.102(2) Uani 1 d .
F8 F -0.3481(10) -0.0554(10) 0.0372(6) 0.126(3) Uani 1 d .
F7 F -0.5988(12) -0.1576(7) -0.0452(6) 0.130(3) Uani 1 d .
N1 N -0.3729(7) -0.2508(6) 0.6942(4) 0.0487(13) Uani 1 d .
C3 C -0.2386(9) -0.2879(8) 0.6898(5) 0.051(2) Uani 1 d .
H3A H -0.1761(9) -0.2637(8) 0.6426(5) 0.080 Uiso 1 d R
C2 C -0.4616(9) -0.1705(9) 0.6306(6) 0.059(2) Uani 1 d .
H2A H -0.5691(9) -0.2263(9) 0.5995(6) 0.080 Uiso 1 d R
H2B H -0.4675(9) -0.0872(9) 0.6733(6) 0.080 Uiso 1 d R
N3 N 0.1956(7) -0.6452(6) 0.2386(4) 0.0493(13) Uani 1 d .
C6 C 0.3108(10) -0.6374(9) 0.1847(5) 0.059(2) Uani 1 d .
H6A H 0.3054(10) -0.6000(9) 0.1243(5) 0.080 Uiso 1 d R
C5 C -0.4216(10) -0.3002(9) 0.7736(5) 0.062(2) Uani 1 d .
H5A H -0.5169(10) -0.2934(9) 0.7955(5) 0.080 Uiso 1 d R
N1W N -0.1616(13) -0.6366(11) -0.0942(7) 0.098(3) Uani 1 d .
C2W C -0.1081(14) -0.7210(12) -0.0682(7) 0.081(3) Uani 1 d .
C1W C -0.0433(15) -0.8374(13) -0.0355(10) 0.102(3) Uani 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
N4 Ag1 N3 179.2(2) . .
C7 N4 C1 105.5(6) . .
C7 N4 Ag1 129.1(4) . .
C1 N4 Ag1 124.9(5) . .
C7 N2 C13 106.2(5) . .
C7 N2 C4 128.9(5) . .
C13 N2 C4 124.7(5) . .
C10 C14 C11 119.9(6) . .
C10 C14 C17 120.4(7) . .
C11 C14 C17 119.7(7) . .
C1 C13 N2 107.6(6) . .
C11 C12 C8 120.0(6) . .
C11 C12 C16 121.9(7) . .
C8 C12 C16 118.1(7) . .
C12 C11 C14 119.2(6) . .
C12 C11 C2 119.9(6) . .
C14 C11 C2 120.8(6) . .
C9 C10 C14 120.9(6) . .
C9 C10 C4 119.0(6) . .
C14 C10 C4 119.9(6) . .
C10 C9 C8 118.1(6) . .
C10 C9 C15 122.7(7) . .
C8 C9 C15 119.2(7) . .
C12 C8 C9 121.6(6) . .
N4 C7 N2 111.4(6) . .
N2 C4 C10 115.3(5) . .
C13 C1 N4 109.3(6) . .
F1 P1 F1 180.0 2_546 .
F1 P1 F2 89.4(4) 2_546 .
F1 P1 F2 90.6(4) . .
F1 P1 F2 90.6(4) 2_546 2_546
F1 P1 F2 89.4(4) . 2_546
F2 P1 F2 180.000(2) . 2_546
F1 P1 F3 88.8(3) 2_546 .
F1 P1 F3 91.2(3) . .
F2 P1 F3 90.3(3) . .
F2 P1 F3 89.7(3) 2_546 .
F1 P1 F3 91.2(3) 2_546 2_546
F1 P1 F3 88.8(3) . 2_546
F2 P1 F3 89.7(3) . 2_546
F2 P1 F3 90.3(3) 2_546 2_546
F3 P1 F3 180.0 . 2_546
F7 P2 F7 180.0 . 2_455
F7 P2 F8 88.8(5) . .
F7 P2 F8 91.2(5) 2_455 .
F7 P2 F8 91.2(5) . 2_455
F7 P2 F8 88.8(5) 2_455 2_455
F8 P2 F8 180.0 . 2_455
F7 P2 F9 90.0(4) . 2_455
F7 P2 F9 90.0(4) 2_455 2_455
F8 P2 F9 89.7(4) . 2_455
F8 P2 F9 90.3(4) 2_455 2_455
F7 P2 F9 90.0(4) . .
F7 P2 F9 90.0(4) 2_455 .
F8 P2 F9 90.3(4) . .
F8 P2 F9 89.7(4) 2_455 .
F9 P2 F9 180.0 2_455 .
C3 N1 C5 106.6(6) . .
C3 N1 C2 130.1(6) . .
C5 N1 C2 123.4(6) . .
N1 C3 N3 111.9(6) . 2_546
N1 C2 C11 112.5(5) . .
C3 N3 C6 106.1(5) 2_546 .
C3 N3 Ag1 127.4(5) 2_546 .
C6 N3 Ag1 126.3(5) . .
C5 C6 N3 108.5(6) 2_546 .
C6 C5 N1 106.9(7) 2_546 .
N1W C2W C1W 177.7(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.112(6) .
Ag1 N3 2.126(5) .
N4 C7 1.333(8) .
N4 C1 1.377(9) .
N2 C7 1.344(8) .
N2 C13 1.377(9) .
N2 C4 1.479(8) .
C14 C10 1.399(10) .
C14 C11 1.408(10) .
C14 C17 1.513(11) .
C13 C1 1.340(11) .
C12 C11 1.381(11) .
C12 C8 1.387(10) .
C12 C16 1.523(10) .
C11 C2 1.535(10) .
C10 C9 1.382(10) .
C10 C4 1.518(9) .
C9 C8 1.402(10) .
C9 C15 1.504(10) .
P1 F1 1.572(5) 2_546
P1 F1 1.572(5) .
P1 F2 1.575(5) .
P1 F2 1.575(5) 2_546
P1 F3 1.601(4) .
P1 F3 1.601(4) 2_546
P2 F7 1.577(7) .
P2 F7 1.577(7) 2_455
P2 F8 1.574(7) .
P2 F8 1.574(7) 2_455
P2 F9 1.594(6) 2_455
P2 F9 1.594(6) .
N1 C3 1.322(8) .
N1 C5 1.375(9) .
N1 C2 1.488(8) .
C3 N3 1.309(9) 2_546
N3 C3 1.309(9) 2_546
N3 C6 1.372(9) .
C6 C5 1.344(11) 2_546
C5 C6 1.344(11) 2_546
N1W C2W 1.114(13) .
C2W C1W 1.48(2) .
