#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:35:51 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/28/7702845.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_7702845
loop_
_publ_author_name
'Liu, Huizhang'
'José Calhorda, Maria'
'Drew, Michael G. B.'
'Félix, Vitor'
'Novosad, Josef'
'Veiros, Luís F.'
'Fabrizi de Biani, Fabrizia'
'Zanello, Piero'
_publ_section_title
;
 New Cu(i) and Ag(i) binuclear complexes containing the dppa ligand
;
_journal_issue                   23
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4365
_journal_paper_doi               10.1039/B205922N
_journal_year                    2002
_chemical_formula_moiety         '[Ag2(dppa)2(CH3CN)2][PF6]2'
_chemical_formula_sum            'C52 H48 Ag2 F12 N4 O0 P6'
_chemical_formula_weight         1358.50
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.90(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.845(19)
_cell_length_b                   15.362(22)
_cell_length_c                   15.613(23)
_cell_measurement_temperature    293(2)
_cell_volume                     2878(7)
_computing_data_reduction
'W. Kabsch, J. Appl. Crystallogr. 21,916,1983'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'MAR research image plate system'
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10069
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_type   'No absorption correction'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0012(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5629
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1147P)²+0.2216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1934
_reflns_number_gt                3878
_reflns_number_total             5629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205922n.txt
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+0.2216P] 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^)+(0.1147P)^2^+0.2216P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7702845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.52671(4) 0.42225(3) 0.06000(3) 0.0536(2) Uani 1 d .
P2 P 0.35001(12) 0.35148(9) -0.02414(9) 0.0477(4) Uani 1 d .
N3 N 0.2947(4) 0.4022(3) -0.1267(3) 0.0481(10) Uani 1 d D
HN3 H 0.231(2) 0.379(3) -0.156(3) 0.049(15) Uiso 1 d D
P4 P 0.37175(11) 0.46549(9) -0.16932(9) 0.0461(3) Uani 1 d .
N100 N 0.6757(5) 0.3529(4) 0.0295(5) 0.0861(18) Uani 1 d .
C101 C 0.7391(7) 0.3195(5) 0.0073(5) 0.079(2) Uani 1 d .
C102 C 0.8187(9) 0.2739(8) -0.0227(6) 0.134(4) Uani 1 d .
H10A H 0.7986 0.2135 -0.0320 0.161 Uiso 1 calc R
H10B H 0.8918 0.2792 0.0233 0.161 Uiso 1 calc R
H10C H 0.8185 0.2988 -0.0791 0.161 Uiso 1 calc R
C31 C 0.2670(5) 0.5070(4) -0.2729(4) 0.0502(12) Uani 1 d .
C32 C 0.2651(7) 0.4849(5) -0.3588(4) 0.080(2) Uani 1 d .
H32 H 0.3187 0.4478 -0.3658 0.096 Uiso 1 calc R
C33 C 0.1801(8) 0.5196(6) -0.4363(5) 0.098(3) Uani 1 d .
H33 H 0.1778 0.5051 -0.4948 0.117 Uiso 1 calc R
C34 C 0.1001(7) 0.5749(5) -0.4261(5) 0.083(2) Uani 1 d .
H34 H 0.0444 0.5975 -0.4774 0.099 Uiso 1 calc R
C35 C 0.1037(6) 0.5957(5) -0.3410(5) 0.079(2) Uani 1 d .
H35 H 0.0492 0.6319 -0.3340 0.095 Uiso 1 calc R
C36 C 0.1878(6) 0.5638(5) -0.2642(5) 0.0699(17) Uani 1 d .
H36 H 0.1909 0.5807 -0.2061 0.084 Uiso 1 calc R
C41 C 0.4568(5) 0.3919(4) -0.2086(4) 0.0552(14) Uani 1 d .
C42 C 0.4292(6) 0.3067(5) -0.2333(4) 0.0721(18) Uani 1 d .
H42 H 0.3625 0.2839 -0.2324 0.086 Uiso 1 calc R
C43 C 0.5025(9) 0.2538(6) -0.2602(6) 0.099(3) Uani 1 d .
H43 H 0.4841 0.1961 -0.2766 0.119 Uiso 1 calc R
C44 C 0.6001(9) 0.2874(7) -0.2620(6) 0.105(3) Uani 1 d .
H44 H 0.6488 0.2519 -0.2781 0.126 Uiso 1 calc R
C45 C 0.6270(7) 0.3735(8) -0.2401(6) 0.100(3) Uani 1 d .
H45 H 0.6914 0.3967 -0.2451 0.120 Uiso 1 calc R
C46 C 0.5577(6) 0.4261(5) -0.2103(5) 0.0722(19) Uani 1 d .
H46 H 0.5781 0.4831 -0.1919 0.087 Uiso 1 calc R
C21 C 0.3543(6) 0.2369(4) -0.0505(4) 0.0628(16) Uani 1 d .
C22 C 0.4567(8) 0.1959(5) -0.0221(6) 0.095(3) Uani 1 d .
H22 H 0.5210 0.2243 0.0148 0.114 Uiso 1 calc R
C23 C 0.4605(12) 0.1091(8) -0.0510(9) 0.141(5) Uani 1 d .
H23 H 0.5285 0.0804 -0.0354 0.169 Uiso 1 calc R
C24 C 0.365(2) 0.0673(6) -0.1018(9) 0.171(8) Uani 1 d .
H24 H 0.3688 0.0097 -0.1186 0.205 Uiso 1 calc R
C25 C 0.2648(13) 0.1061(6) -0.1283(7) 0.135(5) Uani 1 d .
H25 H 0.2001 0.0765 -0.1625 0.162 Uiso 1 calc R
C26 C 0.2618(10) 0.1914(5) -0.1027(6) 0.106(3) Uani 1 d .
H26 H 0.1933 0.2197 -0.1219 0.127 Uiso 1 calc R
C11 C 0.2454(5) 0.3606(4) 0.0282(4) 0.0550(14) Uani 1 d .
C12 C 0.2159(6) 0.2909(6) 0.0708(5) 0.087(2) Uani 1 d .
H12 H 0.2442 0.2358 0.0677 0.105 Uiso 1 calc R
C13 C 0.1429(8) 0.3036(8) 0.1186(7) 0.112(3) Uani 1 d .
H13 H 0.1242 0.2569 0.1482 0.134 Uiso 1 calc R
C14 C 0.1013(9) 0.3807(9) 0.1220(6) 0.114(3) Uani 1 d .
H14 H 0.0528 0.3876 0.1537 0.137 Uiso 1 calc R
C15 C 0.1272(8) 0.4520(7) 0.0798(6) 0.101(3) Uani 1 d .
H15 H 0.0955 0.5062 0.0814 0.121 Uiso 1 calc R
C16 C 0.2020(7) 0.4405(5) 0.0351(6) 0.086(2) Uani 1 d .
H16 H 0.2234 0.4886 0.0090 0.104 Uiso 1 calc R
P5 P -0.05391(16) 0.35439(13) -0.26711(13) 0.0702(5) Uani 1 d .
F51 F -0.1734(9) 0.3760(11) -0.3311(8) 0.284(7) Uani 1 d .
F52 F 0.0627(5) 0.3346(8) -0.2116(6) 0.216(4) Uani 1 d .
F53 F -0.0689(9) 0.2592(5) -0.2981(6) 0.189(4) Uani 1 d .
F54 F -0.0959(6) 0.3326(5) -0.1887(5) 0.160(3) Uani 1 d .
F55 F -0.0407(14) 0.4481(5) -0.2379(8) 0.267(8) Uani 1 d .
F56 F -0.0188(7) 0.3743(5) -0.3506(5) 0.164(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'
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'
P P 0.1023 0.0942 '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
N100 Ag1 P2 110.7(2) . .
N100 Ag1 P4 100.84(19) . 3_665
P2 Ag1 P4 148.45(5) . 3_665
N100 Ag1 Ag1 104.80(18) . 3_665
P2 Ag1 Ag1 93.32(8) . 3_665
P4 Ag1 Ag1 79.54(11) 3_665 3_665
N3 P2 C11 105.3(3) . .
N3 P2 C21 105.6(3) . .
C11 P2 C21 105.4(3) . .
N3 P2 Ag1 107.49(17) . .
C11 P2 Ag1 114.9(2) . .
C21 P2 Ag1 117.2(2) . .
P4 N3 P2 122.2(3) . .
N3 P4 C31 101.7(3) . .
N3 P4 C41 106.3(3) . .
C31 P4 C41 105.1(3) . .
N3 P4 Ag1 111.91(19) . 3_665
C31 P4 Ag1 114.5(2) . 3_665
C41 P4 Ag1 115.9(2) . 3_665
C101 N100 Ag1 173.7(6) . .
N100 C101 C102 178.2(10) . .
C32 C31 C36 119.6(6) . .
C32 C31 P4 122.2(5) . .
C36 C31 P4 118.2(5) . .
C31 C32 C33 118.8(8) . .
C34 C33 C32 120.7(7) . .
C35 C34 C33 119.5(7) . .
C34 C35 C36 120.6(8) . .
C31 C36 C35 120.7(7) . .
C42 C41 C46 119.8(6) . .
C42 C41 P4 124.0(5) . .
C46 C41 P4 116.2(5) . .
C41 C42 C43 119.8(8) . .
C44 C43 C42 120.1(9) . .
C43 C44 C45 120.6(8) . .
C44 C45 C46 120.3(8) . .
C45 C46 C41 119.4(8) . .
C26 C21 C22 118.9(7) . .
C26 C21 P2 122.7(6) . .
C22 C21 P2 118.3(6) . .
C21 C22 C23 117.7(10) . .
C24 C23 C22 120.2(12) . .
C25 C24 C23 122.5(10) . .
C24 C25 C26 117.2(11) . .
C21 C26 C25 123.5(11) . .
C16 C11 C12 117.9(6) . .
C16 C11 P2 119.6(5) . .
C12 C11 P2 122.2(5) . .
C11 C12 C13 119.8(9) . .
C14 C13 C12 120.4(9) . .
C13 C14 C15 121.9(8) . .
C14 C15 C16 117.9(9) . .
C11 C16 C15 121.9(8) . .
F52 P5 F55 92.2(7) . .
F52 P5 F53 88.6(6) . .
F55 P5 F53 179.1(7) . .
F52 P5 F51 175.9(6) . .
F55 P5 F51 88.2(7) . .
F53 P5 F51 91.0(8) . .
F52 P5 F54 93.4(5) . .
F55 P5 F54 90.0(4) . .
F53 P5 F54 90.2(4) . .
F51 P5 F54 90.7(5) . .
F52 P5 F56 89.8(5) . .
F55 P5 F56 91.8(4) . .
F53 P5 F56 88.0(4) . .
F51 P5 F56 86.2(5) . .
F54 P5 F56 176.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N100 2.382(6) .
Ag1 P2 2.436(3) .
Ag1 P4 2.450(3) 3_665
Ag1 Ag1 2.961(3) 3_665
P2 N3 1.692(5) .
P2 C11 1.810(6) .
P2 C21 1.812(6) .
N3 P4 1.684(5) .
P4 C31 1.811(6) .
P4 C41 1.824(6) .
P4 Ag1 2.450(3) 3_665
N100 C101 1.117(9) .
C101 C102 1.448(11) .
C31 C32 1.376(8) .
C31 C36 1.384(9) .
C32 C33 1.413(10) .
C33 C34 1.386(12) .
C34 C35 1.350(11) .
C35 C36 1.387(10) .
C41 C42 1.374(9) .
C41 C46 1.408(9) .
C42 C43 1.417(10) .
C43 C44 1.365(14) .
C44 C45 1.378(14) .
C45 C46 1.398(10) .
C21 C26 1.369(11) .
C21 C22 1.381(11) .
C22 C23 1.414(14) .
C23 C24 1.36(2) .
C24 C25 1.34(2) .
C25 C26 1.375(13) .
C11 C16 1.368(10) .
C11 C12 1.382(9) .
C12 C13 1.405(12) .
C13 C14 1.308(15) .
C14 C15 1.379(14) .
C15 C16 1.386(10) .
P5 F52 1.470(7) .
P5 F55 1.502(8) .
P5 F53 1.531(7) .
P5 F51 1.540(10) .
P5 F54 1.540(6) .
P5 F56 1.554(6) .
