#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:07:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180376 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/45/7204542.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_7204542
loop_
_publ_author_name
'Edwards, Dennis A.'
'Mahon, Mary F.'
'Molloy, Kieran C.'
'Ogrodnik, Virginie'
_publ_section_title
;
 Aerosol-assisted chemical vapour deposition of silver films from
 adducts of functionalised silver carboxylates
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              563
_journal_paper_doi               10.1039/b210085c
_journal_volume                  13
_journal_year                    2003
_chemical_formula_sum            'C41 H37 Ag O2 P2'
_chemical_formula_weight         731.52
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.616(2)
_cell_length_b                   18.141(3)
_cell_length_c                   18.628(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3492.3(11)
_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_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5789
_diffrn_reflns_theta_max         23.92
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0032(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.020
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.020
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_obs          0.0245
_refine_ls_shift/esd_max         -0.228
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0283P)²+2.2795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0646
_refine_ls_wR_factor_obs         0.0548
_reflns_number_observed          4305
_reflns_number_total             5462
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b210085c.txt
_cod_data_source_block           96dae7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+2.2795P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+2.2795P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3492.3(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7204542
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ag1 Ag 0.13803(2) 0.198173(10) 0.120959(11) 0.03750(8) Uani 1 d . .
P1 P 0.07486(6) 0.32027(3) 0.07571(4) 0.0305(2) Uani 1 d . .
P2 P 0.35211(6) 0.14523(4) 0.17381(4) 0.0314(2) Uani 1 d . .
O1 O -0.0153(2) 0.10467(10) 0.06135(10) 0.0439(5) Uani 1 d . .
O2 O 0.0010(2) 0.12331(11) 0.18002(10) 0.0516(5) Uani 1 d . .
C1 C -0.0432(2) 0.36972(14) 0.11467(14) 0.0341(6) Uani 1 d . .
C2 C -0.1387(3) 0.41428(15) 0.0729(2) 0.0422(7) Uani 1 d . .
H2 H -0.1516(3) 0.41497(15) 0.0218(2) 0.051 Uiso 1 calc R .
C3 C -0.2151(3) 0.4578(2) 0.1073(2) 0.0574(8) Uani 1 d . .
H3 H -0.2793(3) 0.4874(2) 0.0791(2) 0.069 Uiso 1 calc R .
C4 C -0.1963(3) 0.4574(2) 0.1825(2) 0.0660(10) Uani 1 d . .
H4 H -0.2464(3) 0.4874(2) 0.2055(2) 0.079 Uiso 1 calc R .
C5 C -0.1035(3) 0.4126(2) 0.2239(2) 0.0650(10) Uani 1 d . .
H5 H -0.0913(3) 0.4120(2) 0.2750(2) 0.078 Uiso 1 calc R .
C6 C -0.0283(3) 0.3684(2) 0.1905(2) 0.0496(7) Uani 1 d . .
H6 H 0.0331(3) 0.3374(2) 0.2191(2) 0.060 Uiso 1 calc R .
C7 C 0.2055(2) 0.38794(13) 0.08597(13) 0.0320(6) Uani 1 d . .
C8 C 0.1929(3) 0.46060(14) 0.10568(15) 0.0402(6) Uani 1 d . .
H8 H 0.1164(3) 0.47647(14) 0.11691(15) 0.048 Uiso 1 calc R .
C9 C 0.2938(3) 0.5099(2) 0.1088(2) 0.0477(7) Uani 1 d . .
H9 H 0.2843(3) 0.5586(2) 0.1221(2) 0.057 Uiso 1 calc R .
C10 C 0.4072(3) 0.4876(2) 0.0925(2) 0.0534(8) Uani 1 d . .
H10 H 0.4741(3) 0.5210(2) 0.0940(2) 0.064 Uiso 1 calc R .
C11 C 0.4214(3) 0.4150(2) 0.0737(2) 0.0585(8) Uani 1 d . .
H11 H 0.4983(3) 0.3995(2) 0.0627(2) 0.070 Uiso 1 calc R .
C12 C 0.3218(3) 0.3654(2) 0.0711(2) 0.0471(7) Uani 1 d . .
H12 H 0.3329(3) 0.3164(2) 0.0593(2) 0.057 Uiso 1 calc R .
C13 C 0.3978(2) 0.16835(14) 0.27165(14) 0.0350(6) Uani 1 d . .
C14 C 0.2986(3) 0.1818(2) 0.3067(2) 0.0546(8) Uani 1 d . .
H14 H 0.2132(3) 0.1773(2) 0.2805(2) 0.066 Uiso 1 calc R .
C15 C 0.3249(4) 0.2020(2) 0.3802(2) 0.0707(10) Uani 1 d . .
H15 H 0.2573(4) 0.2107(2) 0.4032(2) 0.085 Uiso 1 calc R .
C16 C 0.4502(4) 0.2091(2) 0.4193(2) 0.0641(9) Uani 1 d . .
H16 H 0.4675(4) 0.2236(2) 0.4685(2) 0.077 Uiso 1 calc R .
C17 C 0.5504(3) 0.1950(2) 0.3859(2) 0.0506(7) Uani 1 d . .
H17 H 0.6354(3) 0.1991(2) 0.4128(2) 0.061 Uiso 1 calc R .
C18 C 0.5253(3) 0.17473(15) 0.3128(2) 0.0426(7) Uani 1 d . .
H18 H 0.5937(3) 0.16521(15) 0.2906(2) 0.051 Uiso 1 calc R .
C19 C 0.4911(2) 0.17305(14) 0.13768(14) 0.0361(6) Uani 1 d . .
C20 C 0.5527(3) 0.2400(2) 0.1573(2) 0.0492(7) Uani 1 d . .
H20 H 0.5234(3) 0.2711(2) 0.1897(2) 0.059 Uiso 1 calc R .
C21 C 0.6571(3) 0.2610(2) 0.1293(2) 0.0642(9) Uani 1 d . .
H21 H 0.6982(3) 0.3057(2) 0.1435(2) 0.077 Uiso 1 calc R .
C22 C 0.6998(3) 0.2167(2) 0.0812(2) 0.0672(10) Uani 1 d . .
H22 H 0.7710(3) 0.2308(2) 0.0633(2) 0.081 Uiso 1 calc R .
C23 C 0.6391(3) 0.1516(2) 0.0591(2) 0.0656(10) Uani 1 d . .
H23 H 0.6674(3) 0.1220(2) 0.0252(2) 0.079 Uiso 1 calc R .
C24 C 0.5344(3) 0.1294(2) 0.0875(2) 0.0493(7) Uani 1 d . .
H24 H 0.4934(3) 0.0849(2) 0.0725(2) 0.059 Uiso 1 calc R .
C25 C 0.3591(2) 0.04475(13) 0.16990(14) 0.0328(6) Uani 1 d . .
C26 C 0.4615(3) 0.0049(2) 0.2115(2) 0.0451(7) Uani 1 d . .
H26 H 0.5270(3) 0.0291(2) 0.2449(2) 0.054 Uiso 1 calc R .
C27 C 0.4665(3) -0.0706(2) 0.2034(2) 0.0608(9) Uani 1 d . .
H27 H 0.5349(3) -0.0973(2) 0.2317(2) 0.073 Uiso 1 calc R .
C28 C 0.3700(3) -0.1065(2) 0.1533(2) 0.0632(9) Uani 1 d . .
H28 H 0.3742(3) -0.1573(2) 0.1475(2) 0.076 Uiso 1 calc R .
C29 C 0.2679(3) -0.0675(2) 0.1122(2) 0.0543(8) Uani 1 d . .
H29 H 0.2028(3) -0.0919(2) 0.0788(2) 0.065 Uiso 1 calc R .
C30 C 0.2620(3) 0.00818(15) 0.12052(15) 0.0397(6) Uani 1 d . .
H30 H 0.1925(3) 0.03452(15) 0.09279(15) 0.048 Uiso 1 calc R .
C31 C 0.0102(2) 0.31846(13) -0.02388(13) 0.0307(6) Uani 1 d . .
C32 C 0.0296(3) 0.37528(15) -0.07009(14) 0.0398(6) Uani 1 d . .
H32 H 0.0721(3) 0.41790(15) -0.04996(14) 0.048 Uiso 1 calc R .
C33 C -0.0136(3) 0.3692(2) -0.1457(2) 0.0458(7) Uani 1 d . .
H33 H 0.0009(3) 0.4074(2) -0.1761(2) 0.055 Uiso 1 calc R .
C34 C -0.0775(3) 0.3073(2) -0.1759(2) 0.0502(7) Uani 1 d . .
H34 H -0.1068(3) 0.3033(2) -0.2268(2) 0.060 Uiso 1 calc R .
C35 C -0.0984(3) 0.2510(2) -0.1310(2) 0.0572(8) Uani 1 d . .
H35 H -0.1435(3) 0.2093(2) -0.1516(2) 0.069 Uiso 1 calc R .
C36 C -0.0533(3) 0.2554(2) -0.05509(15) 0.0445(7) Uani 1 d . .
H36 H -0.0656(3) 0.2162(2) -0.02525(15) 0.053 Uiso 1 calc R .
C37 C -0.0416(2) 0.08784(14) 0.12181(14) 0.0355(6) Uani 1 d . .
C38 C -0.1244(2) 0.0213(2) 0.12591(15) 0.0391(6) Uani 1 d . .
C39 C -0.1299(3) -0.0319(2) 0.0771(2) 0.0527(8) Uani 1 d D .
H39 H -0.0804(27) -0.0253(17) 0.0382(15) 0.063 Uiso 1 d D .
C40 C -0.1913(3) 0.0189(2) 0.1889(2) 0.0588(8) Uani 1 d . .
H40A H -0.2267(19) 0.0666(4) 0.1950(8) 0.088 Uiso 1 calc R .
H40B H -0.1302(6) 0.0054(12) 0.2334(3) 0.088 Uiso 1 calc R .
H40C H -0.2598(14) -0.0168(9) 0.1785(6) 0.088 Uiso 1 calc R .
C41 C -0.2012(4) -0.1040(2) 0.0749(2) 0.0836(12) Uani 1 d . .
H41A H -0.2048(24) -0.1280(8) 0.0285(7) 0.125 Uiso 1 calc R .
H41B H -0.2875(10) -0.0949(2) 0.0806(16) 0.125 Uiso 1 calc R .
H41C H -0.1566(16) -0.1351(6) 0.1143(10) 0.125 Uiso 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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
P1 Ag1 O2 121.64(5) . . ?
P1 Ag1 O1 112.16(5) . . ?
O2 Ag1 O1 53.86(6) . . ?
P1 Ag1 P2 131.11(2) . . ?
O2 Ag1 P2 101.24(5) . . ?
O1 Ag1 P2 111.77(5) . . ?
C1 P1 C31 106.30(11) . . ?
C1 P1 C7 101.67(11) . . ?
C31 P1 C7 102.61(11) . . ?
C1 P1 Ag1 118.36(8) . . ?
C31 P1 Ag1 110.42(8) . . ?
C7 P1 Ag1 115.88(8) . . ?
C13 P2 C25 105.39(12) . . ?
C13 P2 C19 104.59(12) . . ?
C25 P2 C19 102.57(12) . . ?
C13 P2 Ag1 108.70(9) . . ?
C25 P2 Ag1 114.61(9) . . ?
C19 P2 Ag1 119.70(8) . . ?
C37 O1 Ag1 91.3(2) . . ?
C37 O2 Ag1 91.7(2) . . ?
C6 C1 C2 118.7(2) . . ?
C6 C1 P1 118.0(2) . . ?
C2 C1 P1 123.0(2) . . ?
C1 C2 C3 120.1(3) . . ?
C4 C3 C2 120.3(3) . . ?
C3 C4 C5 119.7(3) . . ?
C4 C5 C6 120.5(3) . . ?
C5 C6 C1 120.5(3) . . ?
C8 C7 C12 118.6(2) . . ?
C8 C7 P1 123.4(2) . . ?
C12 C7 P1 118.0(2) . . ?
C7 C8 C9 120.4(3) . . ?
C10 C9 C8 120.7(3) . . ?
C9 C10 C11 119.4(3) . . ?
C10 C11 C12 120.3(3) . . ?
C11 C12 C7 120.6(3) . . ?
C14 C13 C18 118.2(3) . . ?
C14 C13 P2 117.1(2) . . ?
C18 C13 P2 124.7(2) . . ?
C13 C14 C15 120.8(3) . . ?
C16 C15 C14 120.2(3) . . ?
C15 C16 C17 120.0(3) . . ?
C16 C17 C18 120.3(3) . . ?
C17 C18 C13 120.5(3) . . ?
C24 C19 C20 118.0(3) . . ?
C24 C19 P2 120.8(2) . . ?
C20 C19 P2 121.1(2) . . ?
C21 C20 C19 120.9(3) . . ?
C22 C21 C20 120.2(3) . . ?
C21 C22 C23 120.5(3) . . ?
C22 C23 C24 119.9(3) . . ?
C19 C24 C23 120.6(3) . . ?
C30 C25 C26 119.4(2) . . ?
C30 C25 P2 118.3(2) . . ?
C26 C25 P2 122.1(2) . . ?
C27 C26 C25 120.1(3) . . ?
C28 C27 C26 120.1(3) . . ?
C29 C28 C27 120.3(3) . . ?
C28 C29 C30 119.9(3) . . ?
C25 C30 C29 120.2(3) . . ?
C36 C31 C32 118.6(2) . . ?
C36 C31 P1 118.4(2) . . ?
C32 C31 P1 122.8(2) . . ?
C33 C32 C31 120.7(3) . . ?
C34 C33 C32 120.2(3) . . ?
C33 C34 C35 119.7(3) . . ?
C34 C35 C36 120.9(3) . . ?
C31 C36 C35 119.8(3) . . ?
O2 C37 O1 122.6(2) . . ?
O2 C37 C38 117.9(2) . . ?
O1 C37 C38 119.5(2) . . ?
C39 C38 C40 124.3(3) . . ?
C39 C38 C37 119.1(3) . . ?
C40 C38 C37 116.6(2) . . ?
C38 C39 C41 126.6(3) . . ?
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 P1 2.4099(7) . ?
Ag1 O2 2.430(2) . ?
Ag1 O1 2.436(2) . ?
Ag1 P2 2.4562(8) . ?
P1 C1 1.822(3) . ?
P1 C31 1.825(2) . ?
P1 C7 1.829(3) . ?
P2 C13 1.824(3) . ?
P2 C25 1.826(3) . ?
P2 C19 1.827(3) . ?
O1 C37 1.259(3) . ?
O2 C37 1.253(3) . ?
C1 C6 1.385(4) . ?
C1 C2 1.388(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.370(5) . ?
C4 C5 1.371(5) . ?
C5 C6 1.377(4) . ?
C7 C8 1.383(4) . ?
C7 C12 1.387(4) . ?
C8 C9 1.386(4) . ?
C9 C10 1.369(4) . ?
C10 C11 1.378(4) . ?
C11 C12 1.381(4) . ?
C13 C14 1.382(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.383(4) . ?
C15 C16 1.368(5) . ?
C16 C17 1.373(5) . ?
C17 C18 1.376(4) . ?
C19 C24 1.381(4) . ?
C19 C20 1.388(4) . ?
C20 C21 1.381(4) . ?
C21 C22 1.357(5) . ?
C22 C23 1.363(5) . ?
C23 C24 1.395(4) . ?
C25 C30 1.383(4) . ?
C25 C26 1.385(4) . ?
C26 C27 1.380(4) . ?
C27 C28 1.380(5) . ?
C28 C29 1.371(5) . ?
C29 C30 1.385(4) . ?
C31 C36 1.385(4) . ?
C31 C32 1.388(3) . ?
C32 C33 1.382(4) . ?
C33 C34 1.365(4) . ?
C34 C35 1.370(4) . ?
C35 C36 1.387(4) . ?
C37 C38 1.505(4) . ?
C38 C39 1.318(4) . ?
C38 C40 1.504(4) . ?
C39 C41 1.508(4) . ?
