#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180198 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/94/7109464.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_7109464
loop_
_publ_author_name
'Goutam Kumar Kole'
'Raghavender Medishetty'
'Lip Lin Koh'
'Jagadese J. Vittal'
_publ_section_title
;
 Influence of C-H^...^pi interactions on the solid-state [2+2]
 cycloaddition reaction of a Ag(I) coordination complex in an inorganic
 co-crystal
;
_journal_name_full               Chem.Commun.
_journal_page_first              6298
_journal_paper_doi               10.1039/c3cc42793e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C56 H46 Ag2 F6 N2 O4 P2'
_chemical_formula_weight         1202.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.245(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.550(2)
_cell_length_b                   13.733(2)
_cell_length_c                   14.479(3)
_cell_measurement_reflns_used    937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.18
_cell_volume                     2495.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17401
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7957
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0406P)²+3.3057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                5424
_reflns_number_total             5718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42793e.txt
_cod_data_source_block           a789jj
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2495.4(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7109464
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.480989(14) 0.493237(12) 0.243394(11) 0.01738(7) Uani 1 1 d .
P1 P 0.55419(4) 0.58717(4) 0.12199(4) 0.01297(12) Uani 1 1 d .
N1 N 0.41437(15) 0.52703(14) 0.38241(13) 0.0160(4) Uani 1 1 d .
O1 O 0.37802(15) 0.36062(13) 0.19344(12) 0.0268(4) Uani 1 1 d .
O2 O 0.41863(14) 0.27241(14) 0.31970(12) 0.0248(4) Uani 1 1 d .
F1 F 0.40456(13) 0.15225(11) 0.14174(12) 0.0326(4) Uani 1 1 d .
F2 F 0.24806(13) 0.21651(12) 0.14068(11) 0.0316(4) Uani 1 1 d .
F3 F 0.29688(14) 0.12780(12) 0.25508(12) 0.0358(4) Uani 1 1 d .
C1 C 0.45538(18) 0.59957(16) 0.43383(15) 0.0160(4) Uani 1 1 d .
H1 H 0.5129 0.6360 0.4090 0.019 Uiso 1 1 calc R
C2 C 0.41895(18) 0.62431(16) 0.52064(15) 0.0166(4) Uani 1 1 d .
H2 H 0.4508 0.6763 0.5541 0.020 Uiso 1 1 calc R
C3 C 0.33417(18) 0.57144(16) 0.55861(15) 0.0157(4) Uani 1 1 d .
C4 C 0.29061(19) 0.49695(16) 0.50443(17) 0.0182(5) Uani 1 1 d .
H4 H 0.2321 0.4601 0.5269 0.022 Uiso 1 1 calc R
C5 C 0.33242(18) 0.47690(17) 0.41841(16) 0.0182(4) Uani 1 1 d .
H5 H 0.3020 0.4255 0.3832 0.022 Uiso 1 1 calc R
C6 C 0.29031(18) 0.59047(16) 0.65056(16) 0.0178(4) Uani 1 1 d .
H6 H 0.2275 0.5562 0.6671 0.021 Uiso 1 1 calc R
C7 C 0.33099(18) 0.65171(16) 0.71307(15) 0.0169(4) Uani 1 1 d .
H7 H 0.3966 0.6826 0.6988 0.020 Uiso 1 1 calc R
C8 C 0.28163(18) 0.67489(16) 0.80250(15) 0.0160(4) Uani 1 1 d .
C9 C 0.34193(18) 0.72051(17) 0.87157(16) 0.0184(4) Uani 1 1 d .
H9 H 0.4142 0.7368 0.8599 0.022 Uiso 1 1 calc R
C10 C 0.29793(19) 0.74238(17) 0.95671(16) 0.0206(5) Uani 1 1 d .
H10 H 0.3404 0.7725 1.0031 0.025 Uiso 1 1 calc R
C11 C 0.1921(2) 0.72044(18) 0.97437(16) 0.0228(5) Uani 1 1 d .
H11 H 0.1620 0.7348 1.0329 0.027 Uiso 1 1 calc R
C12 C 0.1304(2) 0.67719(18) 0.90562(17) 0.0231(5) Uani 1 1 d .
H12 H 0.0576 0.6628 0.9171 0.028 Uiso 1 1 calc R
C13 C 0.17428(19) 0.65486(17) 0.82037(16) 0.0201(5) Uani 1 1 d .
H13 H 0.1312 0.6258 0.7738 0.024 Uiso 1 1 calc R
C14 C 0.37986(17) 0.28616(17) 0.24265(15) 0.0173(4) Uani 1 1 d .
C15 C 0.3305(2) 0.19532(17) 0.19568(17) 0.0215(5) Uani 1 1 d .
C16 C 0.49445(17) 0.55437(15) 0.01067(14) 0.0139(4) Uani 1 1 d .
H16A H 0.4179 0.5719 0.0111 0.017 Uiso 1 1 calc R
H16B H 0.5292 0.5924 -0.0389 0.017 Uiso 1 1 calc R
C1A C 0.69753(17) 0.58798(15) 0.10449(16) 0.0159(4) Uani 1 1 d .
C2A C 0.76220(19) 0.59868(16) 0.18286(16) 0.0195(5) Uani 1 1 d .
H2A H 0.7306 0.6034 0.2422 0.023 Uiso 1 1 calc R
C3A C 0.8719(2) 0.60242(18) 0.17449(19) 0.0255(5) Uani 1 1 d .
H3A H 0.9151 0.6108 0.2280 0.031 Uiso 1 1 calc R
C4A C 0.9193(2) 0.59399(19) 0.0884(2) 0.0275(5) Uani 1 1 d .
H4A H 0.9946 0.5960 0.0828 0.033 Uiso 1 1 calc R
C5A C 0.8558(2) 0.58269(19) 0.01047(19) 0.0275(5) Uani 1 1 d .
H5A H 0.8880 0.5765 -0.0485 0.033 Uiso 1 1 calc R
C6A C 0.74504(19) 0.58038(18) 0.01803(17) 0.0221(5) Uani 1 1 d .
H6A H 0.7021 0.5736 -0.0358 0.026 Uiso 1 1 calc R
C1B C 0.51865(17) 0.71583(15) 0.13099(15) 0.0152(4) Uani 1 1 d .
C2B C 0.44182(18) 0.74389(16) 0.19518(16) 0.0178(4) Uani 1 1 d .
H2B H 0.4126 0.6970 0.2361 0.021 Uiso 1 1 calc R
C3B C 0.4077(2) 0.84052(18) 0.19959(18) 0.0234(5) Uani 1 1 d .
H3B H 0.3554 0.8594 0.2433 0.028 Uiso 1 1 calc R
C4B C 0.4507(2) 0.90861(17) 0.13986(19) 0.0247(5) Uani 1 1 d .
H4B H 0.4277 0.9744 0.1426 0.030 Uiso 1 1 calc R
C5B C 0.5273(2) 0.88124(17) 0.07589(18) 0.0227(5) Uani 1 1 d .
H5B H 0.5561 0.9283 0.0350 0.027 Uiso 1 1 calc R
C6B C 0.56187(19) 0.78522(17) 0.07159(16) 0.0197(5) Uani 1 1 d .
H6B H 0.6148 0.7669 0.0283 0.024 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'
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
N1 Ag1 O1 103.39(7) .
N1 Ag1 P1 134.75(5) .
O1 Ag1 P1 114.14(5) .
C1A P1 C1B 104.24(10) .
C1A P1 C16 106.29(10) .
C1B P1 C16 101.63(10) .
C1A P1 Ag1 119.60(8) .
C1B P1 Ag1 112.22(7) .
C16 P1 Ag1 111.14(7) .
C5 N1 C1 117.2(2) .
C5 N1 Ag1 122.23(15) .
C1 N1 Ag1 120.62(15) .
C14 O1 Ag1 116.86(15) .
N1 C1 C2 123.9(2) .
C1 C2 C3 118.9(2) .
C4 C3 C2 117.0(2) .
C4 C3 C6 119.5(2) .
C2 C3 C6 123.5(2) .
C5 C4 C3 120.2(2) .
N1 C5 C4 122.8(2) .
C7 C6 C3 125.7(2) .
C6 C7 C8 124.8(2) .
C9 C8 C13 118.3(2) .
C9 C8 C7 119.8(2) .
C13 C8 C7 121.9(2) .
C10 C9 C8 121.1(2) .
C9 C10 C11 120.2(2) .
C10 C11 C12 119.4(2) .
C13 C12 C11 120.6(2) .
C12 C13 C8 120.4(2) .
O2 C14 O1 130.6(2) .
O2 C14 C15 115.5(2) .
O1 C14 C15 113.8(2) .
F3 C15 F2 106.8(2) .
F3 C15 F1 106.7(2) .
F2 C15 F1 106.5(2) .
F3 C15 C14 113.8(2) .
F2 C15 C14 113.2(2) .
F1 C15 C14 109.34(19) .
C16 C16 P1 112.35(19) 3_665
C6A C1A C2A 119.2(2) .
C6A C1A P1 123.54(18) .
C2A C1A P1 117.28(17) .
C3A C2A C1A 120.4(2) .
C2A C3A C4A 120.4(2) .
C5A C4A C3A 119.5(2) .
C4A C5A C6A 120.5(2) .
C1A C6A C5A 120.0(2) .
C6B C1B C2B 119.6(2) .
C6B C1B P1 121.39(17) .
C2B C1B P1 118.94(17) .
C3B C2B C1B 120.4(2) .
C4B C3B C2B 119.5(2) .
C3B C4B C5B 120.4(2) .
C4B C5B C6B 120.2(2) .
C5B C6B C1B 119.9(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.2316(19) .
Ag1 O1 2.3456(18) .
Ag1 P1 2.3688(6) .
P1 C1A 1.818(2) .
P1 C1B 1.827(2) .
P1 C16 1.831(2) .
N1 C5 1.345(3) .
N1 C1 1.345(3) .
O1 C14 1.246(3) .
O2 C14 1.230(3) .
F1 C15 1.353(3) .
F2 C15 1.335(3) .
F3 C15 1.334(3) .
C1 C2 1.382(3) .
C2 C3 1.402(3) .
C3 C4 1.399(3) .
C3 C6 1.466(3) .
C4 C5 1.381(3) .
C6 C7 1.335(3) .
C7 C8 1.473(3) .
C8 C9 1.400(3) .
C8 C13 1.400(3) .
C9 C10 1.386(3) .
C10 C11 1.387(4) .
C11 C12 1.392(4) .
C12 C13 1.388(3) .
C14 C15 1.549(3) .
C16 C16 1.532(4) 3_665
C1A C6A 1.393(3) .
C1A C2A 1.400(3) .
C2A C3A 1.384(3) .
C3A C4A 1.389(4) .
C4A C5A 1.387(4) .
C5A C6A 1.395(3) .
C1B C6B 1.395(3) .
C1B C2B 1.396(3) .
C2B C3B 1.396(3) .
C3B C4B 1.385(4) .
C4B C5B 1.390(4) .
C5B C6B 1.390(3) .
